Information card for entry 2210913

Structure parameters

• Formula: C16 H11 N O6
• Calculated formula: C16 H11 N O6
• SMILES: O=N(=O)c1c(cc2OCOc2c1)C=C(c1ccccc1)C(=O)O
• Title of publication: (<i>E</i>)-3-(6-Nitrobenzo[<i>d</i>][1,3]dioxol-5-yl)-2-phenylacrylic acid
• Authors of publication: Hussain, Mukhtiar; Hanif, Mohammad; Ali, Saqib; Altaf, Muhammad; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5020 - o5021
• a: 8.8747 ± 0.0006 Å
• b: 15.4381 ± 0.0013 Å
• c: 10.8315 ± 0.0007 Å
• α: 90°
• β: 109.529 ± 0.005°
• γ: 90°
• Cell volume: 1398.64 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0538
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes