Information card for entry 8106972

Structure parameters

• Formula: C24 H22 N2 O3
• Calculated formula: C24 H22 N2 O3
• SMILES: C1(=C(C(C2=C(CC(CC2=O)(C)C)O1)c1cc(ccc1)Oc1ccccc1)C#N)N
• Title of publication: Crystal structure of 2-amino-7,7-dimethyl-5-oxo-4-(3-phenoxy-phenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
• Authors of publication: Li, Jing; Sui, Feng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 3
• Pages of publication: 673 - 675
• a: 30.13 ± 0.008 Å
• b: 8.825 ± 0.002 Å
• c: 16.021 ± 0.004 Å
• α: 90°
• β: 103.293 ± 0.004°
• γ: 90°
• Cell volume: 4145.8 ± 1.8 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: 0.049
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No