Information card for entry 8106114

Structure parameters

• Formula: C18 H17 N3 O4
• Calculated formula: C18 H17 N3 O4
• SMILES: CC1(C)CC(=O)C2=C(C1)OC(=C(C2c1ccc(cc1)N(=O)=O)C#N)N
• Title of publication: Crystal structure of 2-amino-4-(4-nitro-phenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile, C18H17N3O4
• Authors of publication: Song, Jing
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 2
• Pages of publication: 251 - 252
• a: 9.582 ± 0.0006 Å
• b: 16.5417 ± 0.0011 Å
• c: 10.6951 ± 0.0007 Å
• α: 90°
• β: 111.06 ± 0.008°
• γ: 90°
• Cell volume: 1582 ± 0.2 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: 0.0594
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No