Information card for entry 2233472

Structure parameters

• Chemical name: 2-[(5-Chloro-2-oxidobenzylidene)azaniumyl]-2-methylpropane-1,3-diol
• Formula: C11 H14 Cl N O3
• Calculated formula: C11 H14 Cl N O3
• SMILES: Clc1ccc(=O)c(c1)=CNC(C)(CO)CO
• Title of publication: 2-[(5-Chloro-2-oxidobenzylidene)azaniumyl]-2-methylpropane-1,3-diol
• Authors of publication: Wang, Dong-Yue; Liu, Min; Ma, Jing-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o295
• a: 6.0019 ± 0.0016 Å
• b: 8.838 ± 0.003 Å
• c: 21.555 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1143.4 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes