Information card for entry 2008734

Structure parameters

• Chemical name: Methyl-(2R,4aR,8aR)-2-(4-methylbenzyl)-3-oxoperhydro-2-naphthalenecarboxylate
• Formula: C20 H26 O3
• Calculated formula: C20 H26 O3
• SMILES: O=C1[C@@](C[C@H]2CCCC[C@@H]2C1)(Cc1ccc(cc1)C)C(=O)OC.O=C1[C@](C[C@@H]2CCCC[C@H]2C1)(Cc1ccc(cc1)C)C(=O)OC
• Title of publication: Methyl (2<i>RS</i>,4a<i>RS</i>,8a<i>RS</i>)-2-(4-methylbenzyl)-3-oxoperhydronaphthalene-2-carboxylate
• Authors of publication: S. Rajamathe; D. Sethumadhavan; H. Surya Prakash Rao; Kandasamy Chinnakali; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 1127 - 1128
• a: 8.9148 ± 0.0003 Å
• b: 10.1052 ± 0.0003 Å
• c: 10.8606 ± 0.0003 Å
• α: 95.565 ± 0.001°
• β: 108.976 ± 0.001°
• γ: 101.414 ± 0.001°
• Cell volume: 893.08 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No