Information card for entry 8106339

Structure parameters

• Formula: C21 H22 N2 O4
• Calculated formula: C21 H22 N2 O4
• Title of publication: Crystal structure of ethyl 2-amino-4-(3-cyanophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate, C21H22N2O4
• Authors of publication: Yang, Dao-Qiu; Li, Zhen-Ming
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 5
• Pages of publication: 903 - 904
• a: 8.1261 ± 0.0014 Å
• b: 11.829 ± 0.002 Å
• c: 20.123 ± 0.004 Å
• α: 90°
• β: 98.002 ± 0.003°
• γ: 90°
• Cell volume: 1915.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0559
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No