Information card for entry 2204947

Structure parameters

• Chemical name: 3-Amino-1-(3,4-methylenedioxyphenyl)-9-methoxy-5,6-dihydro-1H- benzo[f]chromene-2-carbonitrile
• Formula: C22 H18 N2 O4
• Calculated formula: C22 H18 N2 O4
• SMILES: O1C2=C(c3c(CC2)ccc(OC)c3)C(C(=C1N)C#N)c1ccc2OCOc2c1
• Title of publication: 3-Amino-1-(3,4-methylenedioxyphenyl)-9-methoxy-5,6-dihydro-1<i>H</i>-benzo[<i>f</i>]chromene-2-carbonitrile
• Authors of publication: Chen-Xia Yu; Da-Qing Shi; Xiang-Shan Wang; Qi-Ya Zhuang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o84 - o86
• a: 10.277 ± 0.001 Å
• b: 6.9852 ± 0.0005 Å
• c: 25.695 ± 0.003 Å
• α: 90°
• β: 92.512 ± 0.009°
• γ: 90°
• Cell volume: 1842.8 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes