Information card for entry 2240120

Structure parameters

• Chemical name: <i>N</i>-[(<i>E</i>)-(1,3-Benzodioxol-5-yl)methylidene]-4-chloroaniline
• Formula: C14 H10 Cl N O2
• Calculated formula: C14 H10 Cl N O2
• SMILES: Clc1ccc(/N=C/c2cc3OCOc3cc2)cc1
• Title of publication: Crystal structure of <i>N</i>-[(<i>E</i>)-(1,3-benzodioxol-5-yl)methylidene]-4-chloroaniline
• Authors of publication: García-Merinos, J. Pablo; López, Yliana; González-Campos, J. Betzabe; Aviña-Verduzco, Judit A.; Río, Rosa E. del; Santillan, Rosa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1195 - o1196
• a: 6.0014 ± 0.0004 Å
• b: 13.9015 ± 0.0016 Å
• c: 28.867 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2408.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.201
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes