Information card for entry 2235317

Structure parameters

• Chemical name: 2-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>- chromene-3-carbonitrile propan-2-one monosolvate
• Formula: C21 H23 Cl N2 O3
• Calculated formula: C21 H23 Cl N2 O3
• SMILES: Clc1ccc(cc1)C1C(=C(OC2=C1C(=O)CC(C2)(C)C)N)C#N.O=C(C)C
• Title of publication: 2-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile propan-2-one monosolvate
• Authors of publication: Mohamed, Shaaban K.; Akkurt, Mehmet; Tahir, Muhammad N.; Abdelhamid, Antar A.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1965 - o1966
• a: 8.1707 ± 0.0002 Å
• b: 9.4386 ± 0.0002 Å
• c: 13.5192 ± 0.0004 Å
• α: 84.446 ± 0.001°
• β: 82.546 ± 0.002°
• γ: 78.625 ± 0.001°
• Cell volume: 1010.76 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0677
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes