Information card for entry 2223465

Structure parameters

• Chemical name: 4-Bromomethyl-7-methyl-6,8-dinitrocoumarin
• Formula: C11 H7 Br N2 O6
• Calculated formula: C11 H7 Br N2 O6
• SMILES: c1(=O)cc(c2cc(c(c(c2o1)N(=O)=O)C)N(=O)=O)CBr
• Title of publication: 4-Bromomethyl-7-methyl-6,8-dinitrocoumarin
• Authors of publication: Gowda, Ramakrishna; Alawandi, Ganesh N.; Kulkarni, Manohar V.; Gowda, K. V. Arjuna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2446
• a: 8.122 ± 0.002 Å
• b: 11.091 ± 0.004 Å
• c: 27.723 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2497.3 ± 1.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections: 1.05
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes