Information card for entry 2211929

Structure parameters

• Chemical name: (E)-3-(1,3-Benzodioxol-4-yl)-2-(4-bromophenyl)acrylic acid
• Formula: C16 H11 Br O4
• Calculated formula: C16 H11 Br O4
• SMILES: Brc1ccc(C(=C/c2cccc3OCOc23)\C(=O)O)cc1
• Title of publication: (<i>E</i>)-3-(1,3-Benzodioxol-4-yl)-2-(4-bromophenyl)acrylic acid
• Authors of publication: Hussain, Mukhtiar; Siddique, Adnan; Ali, Saqib; Altaf, Muhammad; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o1 - o3
• a: 5.6331 ± 0.0006 Å
• b: 8.2283 ± 0.0005 Å
• c: 30.259 ± 0.003 Å
• α: 90°
• β: 91.239 ± 0.008°
• γ: 90°
• Cell volume: 1402.2 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes