Information card for entry 2243153

Structure parameters

• Chemical name: 2-Amino-4-(2-chlorophenyl)-7-hydroxy-4<i>H</i>-benzo[1,2-<i>b</i>]pyran-3-carbonitrile
• Formula: C16 H11 Cl N2 O2
• Calculated formula: C16 H11 Cl N2 O2
• SMILES: C1(=C(C(c2ccc(cc2O1)O)c1ccccc1Cl)C#N)N
• Title of publication: Crystal structure, DFT and Hirshfeld surface analysis of 2-amino-4-(2-chlorophenyl)-7-hydroxy-4<i>H</i>-benzo[1,2-<i>b</i>]pyran-3-carbonitrile
• Authors of publication: Beemarao, M.; Silambarasan, S.; Nasser, A. Jamal Abdul; Purushothaman, M.; Ravichandran, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 11
• Pages of publication: 1638 - 1642
• a: 6.6658 ± 0.0003 Å
• b: 30.16 ± 0.0016 Å
• c: 7.2193 ± 0.0004 Å
• α: 90°
• β: 106.088 ± 0.002°
• γ: 90°
• Cell volume: 1394.53 ± 0.12 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: 0.0638
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes