Information card for entry 2232433

Structure parameters

• Chemical name: (9<i>R</i>,10<i>R</i>,10a<i>R</i>)-9-(2-Bromophenyl)-10-nitro-6-phenyl- 10,10a-dihydro-9<i>H</i>-benzo[<i>c</i>]chromene-8-carbaldehyde
• Formula: C26 H18 Br N O4
• Calculated formula: C26 H18 Br N O4
• SMILES: Brc1c([C@@H]2C(=CC3=C(Oc4c([C@H]3[C@H]2N(=O)=O)cccc4)c2ccccc2)C=O)cccc1
• Title of publication: (9<i>R</i>,10<i>R</i>,10a<i>R</i>)-9-(2-Bromophenyl)-10-nitro-6-phenyl-10,10a-dihydro-9<i>H</i>-benzo[<i>c</i>]chromene-8-carbaldehyde
• Authors of publication: Dufour, Jeremy; Maji, Modhu Sudan; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2844
• a: 7.1583 ± 0.0008 Å
• b: 13.2036 ± 0.0012 Å
• c: 11.251 ± 0.0014 Å
• α: 90°
• β: 90.642 ± 0.009°
• γ: 90°
• Cell volume: 1063.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes