Information card for entry 2214309

Structure parameters

• Chemical name: Benzyl 2,6-dihydroxy-3-nitrobenzoate
• Formula: C14 H11 N O6
• Calculated formula: C14 H11 N O6
• SMILES: N(=O)(=O)c1c(O)c(c(O)cc1)C(=O)OCc1ccccc1
• Title of publication: Benzyl 2,6-dihydroxy-3-nitrobenzoate
• Authors of publication: Sonar, Vijayakumar N.; M. Venkatraj; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3226 - o3226
• a: 10.005 ± 0.0003 Å
• b: 6.1633 ± 0.0002 Å
• c: 20.1048 ± 0.0006 Å
• α: 90°
• β: 97.5817 ± 0.0012°
• γ: 90°
• Cell volume: 1228.9 ± 0.07 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes