Information card for entry 2236987

Structure parameters

• Chemical name: {2,7-Dimethoxy-8-[4-(2-methylpropyl)benzoyl]naphthalen-1-yl}[4-(2- methylpropyl)phenyl]methanone
• Formula: C34 H36 O4
• Calculated formula: C34 H36 O4
• SMILES: O(c1c(c2c(c(OC)ccc2cc1)C(=O)c1ccc(cc1)CC(C)C)C(=O)c1ccc(cc1)CC(C)C)C
• Title of publication: {2,7-Dimethoxy-8-[4-(2-methylpropyl)benzoyl]naphthalen-1-yl}[4-(2-methylpropyl)phenyl]methanone
• Authors of publication: Sasagawa, Kosuke; Hijikata, Daichi; Sakamoto, Rei; Okamoto, Akiko; Yonezawa, Noriyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3348
• a: 18.528 ± 0.0004 Å
• b: 7.83885 ± 0.00015 Å
• c: 20.2304 ± 0.0004 Å
• α: 90°
• β: 103.642 ± 0.001°
• γ: 90°
• Cell volume: 2855.33 ± 0.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes