Information card for entry 2001270

Structure parameters

• Chemical name: methyl 4-(N-benzylamino)-6-methyl-2-oxo-3-cyclohexene-1-oate
• Formula: C16 H19 N O3
• Calculated formula: C16 H19 N O3
• SMILES: [C@@H]1(C(=O)OC)C(=O)C=C(NCc2ccccc2)C[C@H]1C.[C@H]1(C(=O)OC)C(=O)C=C(NCc2ccccc2)C[C@@H]1C
• Title of publication: Methyl 4-(benzylamino)-6-methyl-2-oxo-3-cyclohexene-1-carboxylate, C~16~H~19~NO~3~
• Authors of publication: Kubicki, M.; Codding, P. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 11
• Pages of publication: 2045 - 2046
• a: 8.9562 ± 0.0004 Å
• b: 7.1033 ± 0.0003 Å
• c: 22.744 ± 0.001 Å
• α: 90°
• β: 90.017 ± 0.004°
• γ: 90°
• Cell volume: 1446.94 ± 0.11 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: 0.0443
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.114
• Weighted residual factors for significantly intense reflections: 0.1115
• Goodness-of-fit parameter for all reflections: 1.05
• Goodness-of-fit parameter for significantly intense reflections: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No