Information card for entry 2234410

Structure parameters

• Chemical name: 3,6-Dibromo-7-ethylamino-4-methyl-2<i>H</i>-chromen-2-one
• Formula: C12 H11 Br2 N O2
• Calculated formula: C12 H11 Br2 N O2
• SMILES: Brc1c(NCC)cc2oc(=O)c(Br)c(c2c1)C
• Title of publication: 3,6-Dibromo-7-ethylamino-4-methyl-2<i>H</i>-chromen-2-one
• Authors of publication: Zhang, Ting; Xing, Huai-jie; Miao, Chun-bao; Sun, Xiao-qiang; Xi, Hai-tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1108
• a: 7.5795 ± 0.0009 Å
• b: 7.6839 ± 0.0009 Å
• c: 11.261 ± 0.0014 Å
• α: 93.628 ± 0.002°
• β: 98.288 ± 0.003°
• γ: 102.626 ± 0.003°
• Cell volume: 630.24 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes