Information card for entry 2237628

Structure parameters

• Chemical name: 2-Amino-4-(4-bromophenyl)-6-methoxy-4<i>H</i>-benzo[<i>h</i>]chromene-3-carbonitrile
• Formula: C21 H15 Br N2 O2
• Calculated formula: C21 H15 Br N2 O2
• SMILES: Brc1ccc(C2c3c(OC(=C2C#N)N)c2ccccc2c(OC)c3)cc1
• Title of publication: 2-Amino-4-(4-bromophenyl)-6-methoxy-4<i>H</i>-benzo[<i>h</i>]chromene-3-carbonitrile
• Authors of publication: Al-dies, Al-anood M.; El-Agrody, Ahmed M.; Al-Omar, Mohamed A.; Amr, Abd El-Galil E.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o480 - o481
• a: 6.0823 ± 0.0007 Å
• b: 16.6918 ± 0.0018 Å
• c: 17.77 ± 0.0016 Å
• α: 90°
• β: 93.646 ± 0.009°
• γ: 90°
• Cell volume: 1800.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.1113
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes