Information card for entry 2108525

Structure parameters

• Formula: C23 H39 Cl N4 O7 S2
• Calculated formula: C23 H39 Cl N4 O7 S2
• SMILES: s1c(NC(=O)c2c(O)cc(OC)c(OC)c2)nc(c1)C(=O)NCC[NH+](C(C)C)C(C)C.S(=O)(C)C.[Cl-].O
• Title of publication: Solvates of acotiamide hydrochloride: characterization and phase transformation
• Authors of publication: Zhang, Guoshun; Wang, Na; Shang, Xiaoqing; Zhang, Lifeng; Wang, Ruili; Zhang, Shuqiu
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 16.508 ± 0.001 Å
• b: 11.873 ± 0.001 Å
• c: 15.442 ± 0.001 Å
• α: 90°
• β: 103.917 ± 0.001°
• γ: 90°
• Cell volume: 2937.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes