Information card for entry 2214175

Structure parameters

• Common name: 6-Bromo-5,8-dimethyl-2,2-diphenyl-2H-1-benzopyran
• Chemical name: 6-Bromo-5,8-dimethyl-2,2-diphenyl-2<i>H</i>-1-benzopyran
• Formula: C23 H19 Br O
• Calculated formula: C23 H19 Br O
• SMILES: c1ccccc1C1(c2ccccc2)Oc2c(C=C1)c(c(cc2C)Br)C
• Title of publication: 6-Bromo-5,8-dimethyl-2,2-diphenyl-2<i>H</i>-1-benzopyran
• Authors of publication: Shilova, Ekaterina A.; Bougdid, Lahoussine; Pèpe, Gérard; Moustrou, Corinne
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3341 - o3341
• a: 8.8953 ± 0.0002 Å
• b: 22.4365 ± 0.0005 Å
• c: 9.2114 ± 0.0001 Å
• α: 90°
• β: 93.921 ± 0.002°
• γ: 90°
• Cell volume: 1834.1 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes