Information card for entry 7231370

Structure parameters

• Formula: C18 H20 Cl N3 O4
• Calculated formula: C18 H20 Cl N3 O4
• Title of publication: Amine–carboxylate supramolecular synthon in pharmaceutical cocrystals
• Authors of publication: Li, Duanxiu; Kong, Minmin; Li, Jiong; Deng, Zongwu; Zhang, Hailu
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 35
• Pages of publication: 5112
• a: 5.7789 ± 0.0003 Å
• b: 12.3293 ± 0.0007 Å
• c: 24.9401 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1776.98 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No