Information card for entry 2015138

Structure parameters

• Chemical name: 2-Amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro- 4H-chromene-3-carbonitrile
• Formula: C19 H20 N2 O3
• Calculated formula: C19 H20 N2 O3
• SMILES: O1C(=C(C#N)C(C2=C1CC(CC2=O)(C)C)c1c(OC)cccc1)N
• Title of publication: 2-Amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile and 2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-4,6,7,8-tetrahydro-5<i>H</i>-chromen-5-one hemihydrate
• Authors of publication: Vladimir N. Nesterov; Victor P. Kislyi; Joseph L. Sabutis; Volodymyr V. Nesterov; David J. Wiedenfeld; Victor V. Semenov
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o741 - o744
• a: 8.7941 ± 0.0018 Å
• b: 17.45 ± 0.004 Å
• c: 11.007 ± 0.002 Å
• α: 90°
• β: 98.174 ± 0.016°
• γ: 90°
• Cell volume: 1671.9 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0441
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes