Information card for entry 2206596

Structure parameters

• Chemical name: 3-Amino-1-(2-chlorophenyl)-9-methoxy-5,6-dihydro-1H- benzo[f]chromene-2-carbonitrile
• Formula: C21 H17 Cl N2 O2
• Calculated formula: C21 H17 Cl N2 O2
• SMILES: Clc1cc(C2C(=C(N)OC3=C2c2cc(OC)ccc2CC3)C#N)ccc1
• Title of publication: 3-Amino-1-(2-chlorophenyl)-9-methoxy-5,6-dihydro-1<i>H</i>-benzo[<i>f</i>]chromene-2-carbonitrile
• Authors of publication: Yu, Chen-Xia; Shi, Da-Qing; Yao, Chang-Sheng; Wang, Xiang-Shan; Zhuang, Qi-Ya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2628 - o2629
• a: 7.105 ± 0.003 Å
• b: 9.762 ± 0.003 Å
• c: 13.29 ± 0.005 Å
• α: 100.018 ± 0.005°
• β: 99.912 ± 0.005°
• γ: 100.614 ± 0.004°
• Cell volume: 872.1 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0771
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes