Information card for entry 8106078

Structure parameters

• Formula: C19 H20 N2 O3
• Calculated formula: C19 H20 N2 O3
• SMILES: C1(=C(C(C2=C(CC(CC2=O)(C)C)O1)c1ccc(cc1)OC)C#N)N
• Title of publication: Crystal structural of 2-amino-4-(4-methoxyphenyl)-3-cyano-7,7-dimethyl-5-oxo-4H-5,6,7,8-tetrahydrobenzo[b]pyran, C19H20N2O3
• Authors of publication: Yu, Yuanyuan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 1
• Pages of publication: 145 - 146
• a: 30.474 ± 0.009 Å
• b: 9.331 ± 0.002 Å
• c: 26.269 ± 0.007 Å
• α: 90°
• β: 112.591 ± 0.003°
• γ: 90°
• Cell volume: 6897 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No