Information card for entry 2200506

Structure parameters

• Formula: C11 H13 Cl N2 O5
• Calculated formula: C11 H13 Cl N2 O5
• SMILES: Clc1ccc(N(=O)=O)c(c1)C(=O)[O-].O1CC[NH2+]CC1
• Title of publication: Morpholinium 5-chloro-2-nitrobenzoate
• Authors of publication: Hiroyuki Ishida; Bilkish Rahman; Setsuo Kashino
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: o630 - o632
• a: 10.6482 ± 0.0015 Å
• b: 5.9079 ± 0.0012 Å
• c: 21.084 ± 0.003 Å
• α: 90°
• β: 102.722 ± 0.01°
• γ: 90°
• Cell volume: 1293.8 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections: 1.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No