Information card for entry 2236556

Structure parameters

• Common name: tianeptine hydrochloride
• Chemical name: 7-[(3-Chloro-6-methyl-6,11-dihydrodibenzo[<i>c</i>,<i>f</i>][1,2]thiazepin- 11-yl)amino]heptanoic acid <i>S</i>,<i>S</i>-dioxide hydrochloride
• Formula: C21 H26 Cl2 N2 O4 S
• Calculated formula: C21 H26 Cl2 N2 O4 S
• SMILES: Clc1ccc2C([NH2+]CCCCCCC(=O)O)c3c(N(S(=O)(=O)c2c1)C)cccc3.[Cl-]
• Title of publication: 7-[(3-Chloro-6-methyl-6,11-dihydrodibenzo[<i>c</i>,<i>f</i>][1,2]thiazepin-11-yl)amino]heptanoic acid <i>S</i>,<i>S</i>-dioxide hydrochloride
• Authors of publication: Mishnev, Anatoly; Zvirgzdins, Alvis; Actins, Andris; Delina, Mara
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3136
• a: 9.5439 ± 0.0002 Å
• b: 10.091 ± 0.0002 Å
• c: 13.1802 ± 0.0003 Å
• α: 104.4 ± 0.0012°
• β: 101.538 ± 0.001°
• γ: 105.018 ± 0.0011°
• Cell volume: 1139.04 ± 0.04 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No