Information card for entry 2206837

Structure parameters

• Chemical name: 2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
• Formula: C21 H16 N2 O2
• Calculated formula: C21 H16 N2 O2
• SMILES: O(C)c1ccc(cc1)C1C(=C(Oc2c3ccccc3ccc12)N)C#N
• Title of publication: 2-Amino-4-(4-methoxyphenyl)-4<i>H</i>-benzo[<i>h</i>]chromene-3-carbonitrile
• Authors of publication: Gu, Xi-Feng; Guo, Cheng; Zhang, Dong-Mei; Tang, Qing-Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3419 - o3420
• a: 6.414 ± 0.0013 Å
• b: 10.643 ± 0.002 Å
• c: 13.308 ± 0.003 Å
• α: 108.59 ± 0.03°
• β: 96.11 ± 0.03°
• γ: 96.95 ± 0.03°
• Cell volume: 844.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.2016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes