Information card for entry 2228464

Structure parameters

• Common name: 4-bromomethyl-6,7-dimethyl-2H-chromen-2-one
• Chemical name: 4-Bromomethyl-7,8-dimethylcoumarin
• Formula: C12 H11 Br O2
• Calculated formula: C12 H11 Br O2
• SMILES: c1(c(ccc2c1oc(=O)cc2CBr)C)C
• Title of publication: 4-Bromomethyl-7,8-dimethylcoumarin
• Authors of publication: Gowda, Ramakrishna; Gowda, K.V. Arjuna; Basanagouda, Mahantesha; Kulkarni, Manohar V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3352
• a: 18.5025 ± 0.0014 Å
• b: 9.8785 ± 0.0007 Å
• c: 13.1639 ± 0.001 Å
• α: 90°
• β: 118.908 ± 0.002°
• γ: 90°
• Cell volume: 2106.3 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0676
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes