Information card for entry 2235151

Structure parameters

• Chemical name: 2-Amino-4-(4-fluorophenyl)-6-methoxy-4<i>H</i>-benzo[<i>h</i>]chromene- 3-carbonitrile
• Formula: C21 H15 F N2 O2
• Calculated formula: C21 H15 F N2 O2
• SMILES: Fc1ccc(C2C(=C(Oc3c2cc(OC)c2c3cccc2)N)C#N)cc1
• Title of publication: 2-Amino-4-(4-fluorophenyl)-6-methoxy-4<i>H</i>-benzo[<i>h</i>]chromene-3-carbonitrile
• Authors of publication: Al-Dies, Al-Anood M.; Amr, Abdel-Galil E.; El-Agrody, Ahmed M.; Chia, Tze Shyang; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1934 - o1935
• a: 12.6336 ± 0.0004 Å
• b: 11.9333 ± 0.0003 Å
• c: 12.0471 ± 0.0004 Å
• α: 90°
• β: 113.581 ± 0.002°
• γ: 90°
• Cell volume: 1664.56 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0521
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes