Information card for entry 2008975

Structure parameters

• Chemical name: Methyl (2R,4aR,8aR)-2-(4-chlorobenzyl)-3-oxoperhydro-2-cyclohexanecarboxylate (II)
• Formula: C19 H23 Cl O3
• Calculated formula: C19 H23 Cl O3
• SMILES: Clc1ccc(C[C@@]2(C[C@H]3CCCC[C@@H]3CC2=O)C(=O)OC)cc1.Clc1ccc(C[C@]2(C[C@@H]3CCCC[C@H]3CC2=O)C(=O)OC)cc1
• Title of publication: Methyl 1-(4-chlorobenzyl)-2-oxocyclohexane-1-carboxylate and methyl (2<i>RS</i>,4a<i>RS</i>,8a<i>RS</i>)-2-(4-chlorobenzyl)-3-oxoperhydronaphthalene-2-carboxylate
• Authors of publication: H. Surya Prakash Rao; S. Rajamathe; S. Shanmuga Sundara Raj; Kandasamy Chinnakali; Ibrahim Abdul Razak; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 1519 - 1522
• a: 11.7762 ± 0.0003 Å
• b: 11.8495 ± 0.0004 Å
• c: 13.0464 ± 0.0004 Å
• α: 90°
• β: 102.905 ± 0.001°
• γ: 90°
• Cell volume: 1774.54 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No