Information card for entry 2227544

Structure parameters

• Chemical name: 2-{[(<i>E</i>)-1,3-Benzodioxol-5-yl]methylideneamino}benzoic acid
• Formula: C15 H11 N O4
• Calculated formula: C15 H11 N O4
• SMILES: OC(=O)c1ccccc1/N=C/c1cc2OCOc2cc1
• Title of publication: 2-{[(<i>E</i>)-1,3-Benzodioxol-5-yl]methylideneamino}benzoic acid
• Authors of publication: Tahir, M. Nawaz; Shad, Hazoor Ahmad; Khan, Muhammad Naeem; Tariq, Muhammad Ilyas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2672
• a: 22.884 ± 0.002 Å
• b: 3.9402 ± 0.0004 Å
• c: 13.5696 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1223.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes