Information card for entry 2226423

Structure parameters

• Chemical name: (4-Chlorophenyl)(3,6-dibromo-2-hydroxy-7-methoxy-1-naphthyl)methanone
• Formula: C18 H11 Br2 Cl O3
• Calculated formula: C18 H11 Br2 Cl O3
• SMILES: COc1cc2c(cc1Br)cc(c(c2C(=O)c1ccc(cc1)Cl)O)Br
• Title of publication: (4-Chlorophenyl)(3,6-dibromo-2-hydroxy-7-methoxy-1-naphthyl)methanone
• Authors of publication: Mitsui, Ryosuke; Nagasawa, Atsushi; Watanabe, Shoji; Okamoto, Akiko; Yonezawa, Noriyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1761
• a: 32.1178 ± 0.0006 Å
• b: 11.1814 ± 0.0002 Å
• c: 19.7078 ± 0.0004 Å
• α: 90°
• β: 104.687 ± 0.001°
• γ: 90°
• Cell volume: 6846.2 ± 0.2 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 5
• 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: 0.0328
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes