Information card for entry 8106923

Structure parameters

• Formula: C22 H18 N2 O3
• Calculated formula: C22 H18 N2 O3
• Title of publication: Crystal structure of 2-amino-4-(3-phenoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile, C22H18N2O3
• Authors of publication: Qu, Ying-Juan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 505 - 506
• a: 8.5476 ± 0.001 Å
• b: 8.7361 ± 0.001 Å
• c: 13.0076 ± 0.0012 Å
• α: 80.085 ± 0.008°
• β: 79.197 ± 0.01°
• γ: 81.655 ± 0.01°
• Cell volume: 933.43 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No