Information card for entry 2230251

Structure parameters

• Chemical name: Dimethyl 2-(3-chlorophenyl)-6-hydroxy-6-methyl-4-(methylamino)cyclohex-3-ene- 1,3-dicarboxylate
• Formula: C18 H22 Cl N O5
• Calculated formula: C18 H22 Cl N O5
• SMILES: c1c(cccc1[C@H]1[C@@H]([C@](CC(=C1C(=O)OC)NC)(C)O)C(=O)OC)Cl.c1c(cccc1[C@@H]1[C@H]([C@@](CC(=C1C(=O)OC)NC)(C)O)C(=O)OC)Cl
• Title of publication: Dimethyl 2-(3-chlorophenyl)-6-hydroxy-6-methyl-4-(methylamino)cyclohex-3-ene-1,3-dicarboxylate
• Authors of publication: Amirthaganesan, S.; Sundaramoorthy, S.; Velmurugan, D.; Jeong, Y. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1424
• a: 11.962 ± 0.003 Å
• b: 9.118 ± 0.004 Å
• c: 17.704 ± 0.005 Å
• α: 90°
• β: 104.89 ± 0.003°
• γ: 90°
• Cell volume: 1866.1 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0634
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes