Information card for entry 2237623

Structure parameters

• Chemical name: 3-Bromochroman-4-one
• Formula: C9 H7 Br O2
• Calculated formula: C9 H7 Br O2
• SMILES: BrC1COc2ccccc2C1=O
• Title of publication: 3-Bromochroman-4-one
• Authors of publication: Shaikh, Mahidansha M.; Koorbanally, Neil A.; Du Toit, Karen; Ramjugernath, Deresh; Bodenstein, Johannes
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o473
• a: 10.0846 ± 0.0007 Å
• b: 7.9104 ± 0.0006 Å
• c: 10.933 ± 0.0008 Å
• α: 90°
• β: 110.164 ± 0.002°
• γ: 90°
• Cell volume: 818.71 ± 0.1 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: 0.0343
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes