Information card for entry 2235135

Structure parameters

• Chemical name: 7-(6-Bromohexyloxy)-4-methyl-2<i>H</i>-chromen-2-one
• Formula: C16 H19 Br O3
• Calculated formula: C16 H19 Br O3
• SMILES: BrCCCCCCOc1cc2c(c(cc(=O)o2)C)cc1
• Title of publication: 7-(6-Bromohexyloxy)-4-methyl-2<i>H</i>-chromen-2-one
• Authors of publication: Zhang, Hui-Zhen; Li, Qing-Xia; Yin, Ben-Tao; Zhou, Cheng-He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1709
• a: 15.681 ± 0.005 Å
• b: 9.54 ± 0.003 Å
• c: 22.104 ± 0.007 Å
• α: 90°
• β: 110.201 ± 0.006°
• γ: 90°
• Cell volume: 3103.3 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0775
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes