Information card for entry 2227174

Structure parameters

• Chemical name: 4-Bromomethyl-6-methoxy-2<i>H</i>-chromen-2-one
• Formula: C11 H9 Br O3
• Calculated formula: C11 H9 Br O3
• SMILES: c1(=O)cc(c2cc(ccc2o1)OC)CBr
• Title of publication: 4-Bromomethyl-6-methoxy-2<i>H</i>-chromen-2-one
• Authors of publication: Gowda, Ramakrishna; Basanagouda, Mahantesha; Kulkarni, Manohar V.; Gowda, K.V. Arjuna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2906
• a: 4.3573 ± 0.0003 Å
• b: 9.2859 ± 0.0006 Å
• c: 25.2677 ± 0.0017 Å
• α: 90°
• β: 91.927 ± 0.003°
• γ: 90°
• Cell volume: 1021.79 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes