Information card for entry 2228834

Structure parameters

• Chemical name: <i>tert</i>-Butyl 4-(4-chloroanilino)-6-methyl-2-oxocyclohex-3-enecarboxylate
• Formula: C18 H22 Cl N O3
• Calculated formula: C18 H22 Cl N O3
• SMILES: Clc1ccc(NC2=CC(=O)[C@H]([C@@H](C2)C)C(=O)OC(C)(C)C)cc1.Clc1ccc(NC2=CC(=O)[C@@H]([C@H](C2)C)C(=O)OC(C)(C)C)cc1
• Title of publication: <i>tert</i>-Butyl 4-(4-chloroanilino)-6-methyl-2-oxocyclohex-3-enecarboxylate
• Authors of publication: Alexander, Mariano S.; North, Henry; Scott, Kenneth R.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o224
• a: 11.0801 ± 0.0003 Å
• b: 10.9095 ± 0.0003 Å
• c: 29.2474 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3535.38 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes