Information card for entry 1551613

Structure parameters

• Formula: C12 H12 Br N O2
• Calculated formula: C12 H12 Br N O2
• SMILES: Brc1c(=O)oc2c(c1C)ccc(N(C)C)c2
• Title of publication: Crystal Structure of 3-Bromo-7-(dimethylamino)-4-methylcoumarin
• Authors of publication: KUBO, Kanji; MATSUMOTO, Taisuke; TAKECHI, Haruko
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2016
• Journal volume: 32
• Journal issue: 0
• Pages of publication: 3
• a: 9 ± 0.003 Å
• b: 11.561 ± 0.003 Å
• c: 10.591 ± 0.003 Å
• α: 90°
• β: 96.5568 ± 0.0014°
• γ: 90°
• Cell volume: 1094.8 ± 0.6 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No