Jian-Ming Gu

Zhejiang University, Hang-hsien, Zhejiang Sheng, China

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Publications (31)9.02 Total impact

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    ABSTRACT: Vortioxetine, C 18 H 22 N 2 S, (1), systematic name 1-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazine, a new drug used to treat patients with major depressive disorder, has been crystallized as the free base and its methanol monosolvate, C 18 H 22 N 2 S·CH 3 OH, (2). In both structures, the vortioxetine molecules have similar conformations: in (1), the dihedral angle between the aromatic rings is 80.04 (16)° and in (2) it is 84.94 (13)°. The C—S—C bond angle in (1) is 102.76 (14)° and the corresponding angle in (2) is 103.41 (11)°. The piperazine ring adopts a chair conformation with the exocyclic N—C bond in a pseudo-equatorial orientation in both structures. No directional interactions beyond normal van der Waals contacts could be identified in the crystal of (1), whereas in (2), the vortioxetine and methanol molecules are linked by N—H...O and O—H...N hydrogen bonds, generating [001] chains.
    Preview · Article · Aug 2015
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    Min Wu · Xiu-Rong Hu · Jian-Ming Gu · Gu-Ping Tang
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    ABSTRACT: The asymmetric unit of the title compound [systematic name: 2-(3-cyano-4-iso-butyl-oxyphen-yl)-4-methyl-thia-zole-5-carb-oxy-lic acid-acetic acid (1/1)], C16H16N2O3S·CH3COOH, contains a febuxostat mol-ecule and an acetic acid mol-ecule. In the febuxostat mol-ecule, the thia-zole ring is nearly coplanar with the benzene ring [dihedral angle = 3.24 (2)°]. In the crystal, the febuxostat and acetic acid mol-ecules are linked by O-H⋯O, O-H⋯N hydrogen bonds and weak C-H⋯O hydrogen bonds, forming supra-molecular chains propagating along the b-axis direction. π-π stacking is observed between nearly parallel thia-zole and benzene rings of adjacent mol-ecules; the centroid-to-centroid distances are 3.8064 (17) and 3.9296 (17) Å.
    Preview · Article · May 2015
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    ABSTRACT: Objective: To prepare Form A and Form B of benazepril hydrochloride and to compare the differences in spectrums, thermodynamics and crystal structure between two polymorphic forms. Methods: Form A and Form B of benazepril hydrochloride were characterized by Fourier transform infrared spectroscopy (IR), thermal gravimetric analysis (TG), differential scanning calorimetry (DSC), powder x-ray diffraction (PXRD) and single crystal x-ray diffraction (SCXRD). Results: Preparation method, crystal structure and polymorphic stability of Form A and Form B of benazepril hydrochloride were obtained. Based on the analysis of crystal structure of both polymorphs, Form A belonged to monoclone space group P2(1) with a=7.8655(4)Å, b= 11.7700(6)Å, c= 13.5560(7)Å, β= 102.9470(10)°, V=1223.07 (11)Å(3) and Z=2, while Form B belonged to orthorhombic space group P212121, with a=7.9353(8)Å, b=11.6654(11)Å, c=26.6453(16)Å, V=2466.5(4)Å(3) and Z=4. From the DSC and XRD results, Form B of benazepril hydrochloride could be transformed into Form A after heating treatment. Conclusion: Form A and Form B of benazepril hydrochloride are both anhydrous and displayed different polymorphs due to different molecular configuration. Furthermore, Form A exhibits more stable than Form B at high temperatures.
    No preview · Article · Nov 2012 · Zhejiang da xue xue bao. Yi xue ban = Journal of Zhejiang University. Medical sciences
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    Jin Shen · Jing-Jing Qian · Su-Xiang Wu · Jian-Ming Gu · Xiu-Rong Hu
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    ABSTRACT: The title compound (systematic name: 2-{2-[4-(dibenzo[b,f][1,4]thia-zepin-11-yl)piperazin-1-yl 1-oxide]eth-oxy}ethanol-fumaric acid (2/1)), C(21)H(25)N(3)O(3)S·0.5C(4)H(4)O(4), is one of the oxidation products of quetiapine hemifumaric acid. In the tricyclic fragment, the central thia-zepine ring displays a boat conformation and the benzene rings are inclined to each other at a dihedral angle of 72.0 (2)°. The piperazine ring adopts a chair conformation with its eth-oxy-ethanol side chain oriented equatorially. In addition to the main mol-ecule, the asymmetric unit contains one-half mol-ecule of fumaric acid, the complete mol-ecule being generated by inversion symmetry. In the crystal, O-H⋯O hydrogen bonds link the components into corrugated layers parallel to bc plane.
    Preview · Article · Jun 2012 · Acta Crystallographica Section E Structure Reports Online
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    Jin Shen · Jing-Jing Qian · Jian-Ming Gu · Xiu-Rong Hu
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    ABSTRACT: IN THE TITLE COMPOUND, [SYSTEMATIC NAME: 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-piperazin-1-yl)-7-oxo-7H-pyrido[1,2,3-ij][1,2,4]benzoxadiazine-6-carb-oxy-lic acid], C(17)H(19)FN(4)O(4), the carbonyl and carboxyl groups are coplanar with the quinoline ring, making a dihedral angle of 2.39 (2)°. The piperazine ring adopts a chair conformation and the oxadiazinane ring displays an envelope conformation with the CH(2) group at the flap displaced by 0.650 (2) Å from the plane through the other five atoms. The mol-ecular structure exhibits an S(6) ring motif, owing to an intra-molecular O-H⋯O hydrogen bond. In the crystal, weak C-H⋯F hydrogen bonds link mol-ecules into layers parallel to the ab plane.
    Preview · Article · Apr 2012 · Acta Crystallographica Section E Structure Reports Online
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    Jing-Jing Qian · Jian-Ming Gu · Jin Shen · Xiu-Rong Hu · Su-Xiang Wu
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    ABSTRACT: The title compound {systematic name: 7-[(1S,6S)-8-aza-2-azonia­bicyclo­[4.3.0]non-8-yl]-1-cyclo­propyl-6-fluoro-8-meth­oxy-4-oxo-1,4-dihydro­quinoline-3-carb­oxy­lic acid chloride monohydrate}, C21H25FN3O4 +·Cl−·H2O, crystallizes with two moxi­floxa­cinium cations, two chloride ions and two uncoordinated water mol­ecules in the unit cell. The crystal structure has a pseudo-inversion center except for the chloride ions. In both moxi­floxa­cinium cations, the quinoline rings are approximately planar, the maximum atomic deviations being 0.107 (3) and 0.118 (3) Å. The piperidine rings adopt a chair conformation while the pyrrolidine rings display a half-chair conformation. In the crystal, the carboxyl groups, the protonated piperidyl groups, the uncoordinated water mol­ecule and chloride anions participate in O—H⋯O, O—H⋯Cl and N—H⋯Cl hydrogen bonding; weak inter­molecular C—H⋯O and C—H⋯Cl hydrogen bonding is also present in the crystal structure.
    Preview · Article · Oct 2011 · Acta Crystallographica Section E Structure Reports Online
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    Min Liu · Xiu-Rong Hu · Jian-Ming Gu · Gu-Ping Tang
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    ABSTRACT: The title compound {systematic name: N-[1-(3-chloro-phen-yl)-1-oxopropan-2-yl]-tert-butanaminium bromide propanol hemisolvate}, C(13)H(19)ClNO(+)·Br(-)·0.5C(3)H(8)O, crystallizes with two independent bupropion hydro-bromide ion pairs and a solvent 1-propanol mol-ecule in the asymmetric unit. In both mol-ecules, the expected proton transfer from HBr to the amino group of the bupropion mol-ecule is observed, and intra- and inter-molecular N-H⋯Br hydrogen-bond inter-actions are formed. These inter-actions link the mol-ecules into hydrogen-bond dimers. The side chains of the two cations have slightly different orientations. The 1-propanol solvent mol-ecule is linked to a bromide ion by an O-H⋯Br hydrogen bond.
    Preview · Article · Oct 2011 · Acta Crystallographica Section E Structure Reports Online
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    ABSTRACT: In the title compound {systematic name: [2-(3-cyano-4-isobutyl-oxyphen-yl)-4-methyl-1,3-thia-zole-5-carb-oxy-lic acid (febuxostat) methanol monosolvate}, C(16)H(16)N(2)O(3)S·CH(4)O, the benzene and thia-zole rings in the febuxostat mol-ecule are twisted at 5.3 (1)°. In the crystal structure, inter-molecular O-H⋯O and O-H⋯N hydrogen bonds link the febuxostat and methanol mol-ecules into helical chains along the 2(1) screw axis.
    Preview · Article · May 2011 · Acta Crystallographica Section E Structure Reports Online
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    Xiao Lu · Gu-Ping Tang · Jian-Ming Gu · Xiu-Rong Hu
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    ABSTRACT: IN THE CRYSTAL STRUCTURE OF THE TITLE COMPOUND [SYSTEMATIC NAME: 2-(4b-fluoro-5-hy-droxy-4a,6a,8,8-tetra-methyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodeca-hydro-7,9-dioxa-penta-leno[2,1-a]phenanthren-6b-yl)-2-oxoethyl acetate], C(26)H(33)FO(7), the mol-ecules are connected by inter-molecular O-H⋯O hydrogen bonds into an infinite supra-molecular chain along the b axis. The mol-ecular framework consists of five condensed rings, including three six-membered rings and two five-membered rings. The cyclo-hexa-2,5-dienone ring is nearly planar [maximum deviation = 0.013 (3) Å], while the cyclo-hexane rings adopt chair conformations. The two five-membered rings, viz. cyclo-pentane and 1,3-dioxolane, display envelope conformations.
    Preview · Article · Feb 2011 · Acta Crystallographica Section E Structure Reports Online
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    Wei-Jian Lou · Xiu-Rong Hu · Jian-Ming Gu
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    ABSTRACT: The crystal structure of the title compound, C(12)H(22)N(+)·Cl(-)·0.1H(2)O, consists of (3,5-dimethyl-1-adamantyl)ammonium chloride (memanti-nium chloride) and uncoordinated water mol-ecules. The four six-membered rings of the memanti-nium cation assume typical chair conformations. The Cl(-) counter-anion links with the memanti-nium cation via N-H⋯Cl hydrogen bonding, forming channels where the disordered crystal water molecules are located. The O atom of the water mol-ecule is located on a threefold rotation axis, its two H atoms symmetrically distributed over six sites; the water mol-ecule links with the Cl(-) anions via O-H⋯Cl hydrogen bonding.
    Preview · Article · Sep 2009 · Acta Crystallographica Section E Structure Reports Online
  • Jian-Ming Gu · Xiu-Rong Hu
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    ABSTRACT: Sandine, C21H22N2O3, which is a naturally occurring biologically active product derived from plants, is important as a possible starting material for the syntheses of valuable pharmaceuticals. The sandine framework consists of two five- and three six-membered condensed rings. One of the six-membered rings adopts a screw-boat conformation, one adopts an envelope conformation and the third is planar. Both five-membered rings have envelope structures. Mol­ecules are linked into dimers by N—H⋯O hydrogen bonds. The asymmetric unit contains two mol­ecules.
    No preview · Article · Nov 2006 · Acta Crystallographica Section E Structure Reports Online
  • Xiu-Rong Hu · Li-Li Wang · Jian-Ming Gu
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    ABSTRACT: The title compound, C18H14F4N2O2S, crystallizes in a conformation where the two benzene rings are parallel. In the crystal structure, molecules form one-dimensional extended chains via O-H center dot center dot center dot N hydrogen bonds.
    No preview · Article · Oct 2006 · Acta Crystallographica Section E Structure Reports Online
  • Jian-Ming Gu · Xiu-Rong Hu · Wei-Ming Xu

    No preview · Article · Jan 2006 · Acta Crystallographica Section E Structure Reports Online
  • Xiu-Rong Hu · Wei-Ming Xu · Jian-Ming Gu

    No preview · Article · Jan 2006 · Acta Crystallographica Section E Structure Reports Online
  • Wei-Ming Xu · Xiu-Rong Hu · Jian-Ming Gu

    No preview · Article · Dec 2005 · Acta Crystallographica Section E Structure Reports Online
  • Wei-Ming Xu · Xiu-Rong Hu · Jian-Ming Gu

    No preview · Article · Dec 2005 · Acta Crystallographica Section E Structure Reports Online
  • Jian-Ming Gu · Xiu-Rong Hu · Wei-Ming Xu
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    ABSTRACT: In the crystal structure of the title compound, C10H10O2, the mol­ecule has crystallographic inversion symmetry. Each dihydro­furan ring adopts an envelope conformation and, excluding the flap C atom, is essentially coplanar with the benzene ring.
    No preview · Article · Nov 2005 · Acta Crystallographica Section E Structure Reports Online
  • Gu-Ping Tang · Jian-Ming Gu
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    ABSTRACT: In the title compound, C12H13N3O2S, the dihedral angle between the pyridine and benzene rings is 62.1 (1)°. Mol­ecules are linked via N—H⋯N and N—H⋯O hydrogen bonds, forming a ribbon motif along the a axis.
    No preview · Article · Oct 2005 · Acta Crystallographica Section E Structure Reports Online
  • Gu-Ping Tang · Jian-Ming Gu
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    ABSTRACT: The title compound, C18H14F4N2O2S·CHCl3, forms a one-dimensional hydrogen-bonded chain via a single O—H⋯N inter­action; the chain runs approximately along the [110] axis. The two benzene rings are almost parallel to one another, forming a dihedral angle of 8.43 (8)°.
    No preview · Article · Oct 2005 · Acta Crystallographica Section E Structure Reports Online
  • Xiu-Rong Hu · Yun-Wu Wang · Jian-Ming Gu
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    ABSTRACT: The asymmetric unit of the title compound, di-μ-aqua-1:2κ4O:O-triaqua-1κ3O-dilosartanido-1κN;2κ2N,N′-dipotassium dihydrate, [K2(C22H22ClN6O)2(H2O)5]·2H2O, is composed of two losartan anions, two K+ cations and seven water mol­ecules. Some water mol­ecules bridge the potassium ions linking the mol­ecules to form an infinite chain. The two potassium ions have different environments; one is six-coordinated by three water O atoms and three tetra­zole N atoms, whereas the other is five-coordinated by five water O atoms. Extensive hydrogen-bonding inter­actions lead to a three-dimensional structure.
    No preview · Article · Sep 2005 · Acta Crystallographica Section E Structure Reports Online