Information card for entry 2108522

Structure parameters

• Formula: C24 H40 Cl N5 O7 S
• Calculated formula: C24 H40 Cl N5 O7 S
• SMILES: s1c(NC(=O)c2c(O)cc(OC)c(OC)c2)nc(c1)C(=O)NCC[NH+](C(C)C)C(C)C.[Cl-].O=CN(C)C.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: 16.638 ± 0.0004 Å
• b: 12.0355 ± 0.0003 Å
• c: 15.4979 ± 0.0004 Å
• α: 90°
• β: 107.668 ± 0.001°
• γ: 90°
• Cell volume: 2957.02 ± 0.13 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: 0.0628
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes