Information card for entry 2226875

Structure parameters

• Chemical name: 4-Decylphenyl 4-benzyloxy-3-methylbenzoate
• Formula: C31 H38 O3
• Calculated formula: C31 H38 O3
• SMILES: O(c1c(cc(cc1)C(=O)Oc1ccc(cc1)CCCCCCCCCC)C)Cc1ccccc1
• Title of publication: 4-Decylphenyl 4-benzyloxy-3-methylbenzoate
• Authors of publication: Kashi, H. K. Arun; Palakshamurthy, B. S.; VinduVahini, M.; Srinivasa, H. T.; Devarajegowda, H. C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2126
• a: 9.3684 ± 0.0016 Å
• b: 11.168 ± 0.002 Å
• c: 15.204 ± 0.003 Å
• α: 68.588 ± 0.011°
• β: 87.274 ± 0.011°
• γ: 65.578 ± 0.01°
• Cell volume: 1338.4 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes