Information card for entry 2006872

Structure parameters

• Chemical name: 4-Bromomethyl-7,8-benzocoumarin
• Formula: C14 H9 Br O2
• Calculated formula: C14 H9 Br O2
• SMILES: BrCc1cc(=O)oc2c3c(ccc12)cccc3
• Title of publication: 4-Bromomethyl-7,8-benzocoumarin
• Authors of publication: Kandasamy Chinnakali; Hoong-Kun Fun; Ibrahim Abdul Razak; Kamaraj Sriraghavan; Vaylakkavoor T. Ramakrishnan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: IUC9700030
• a: 18.088 ± 0.004 Å
• b: 11.17 ± 0.002 Å
• c: 12.895 ± 0.002 Å
• α: 90°
• β: 119.93 ± 0.01°
• γ: 90°
• Cell volume: 2257.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections: 0.1284
• Weighted residual factors for significantly intense reflections: 0.1171
• Goodness-of-fit parameter for all reflections: 0.904
• Goodness-of-fit parameter for significantly intense reflections: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No