Information card for entry 2220411

Structure parameters

• Chemical name: 3-[(4-Amino-5-chloro-2-ethoxybenzamido)methyl]pyrrolo[2,1- <i>c</i>][1,4]oxazin-5-ium chloride monohydrate
• Formula: C17 H27 Cl2 N3 O4
• Calculated formula: C17 H27 Cl2 N3 O4
• SMILES: c1(cc(c(cc1OCC)N)Cl)C(=O)NC[C@@H]1C[NH+]2[C@@H](CO1)CCC2.[Cl-].O
• Title of publication: 3-[(4-Amino-5-chloro-2-ethoxybenzamido)methyl]pyrrolo[2,1-<i>c</i>][1,4]oxazin-5-ium chloride monohydrate
• Authors of publication: Tong, Tai-Feng; Zhao, Jian; Cheng, Lin; Zhang, Yi-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o14
• a: 8.0984 ± 0.0009 Å
• b: 11.1594 ± 0.0013 Å
• c: 21.843 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1974 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0623
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes