Information card for entry 8106917

Structure parameters

• Formula: C18 H16 Cl2 N2 O2
• Calculated formula: C18 H16 Cl2 N2 O2
• SMILES: Clc1c(C2C(=C(OC3=C2C(=O)CC(C3)(C)C)N)C#N)c(Cl)ccc1
• Title of publication: Crystal structure of 2-amino-4-(2,6-dichlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile, C18H16Cl2N2O2
• Authors of publication: Sui, Feng; Li, Jing
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 489 - 490
• a: 8.5266 ± 0.0007 Å
• b: 11.2217 ± 0.0009 Å
• c: 11.5785 ± 0.0009 Å
• α: 113.355 ± 0.008°
• β: 103.305 ± 0.007°
• γ: 98.461 ± 0.007°
• Cell volume: 953.91 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No