Information card for entry 2243111

Structure parameters

• Chemical name: 2-Amino-3-cyano-4-(2,6-dichlorophenyl)-7-hydroxy-4<i>H</i>-\ benzo[1,2-<i>b</i>]pyran
• Formula: C16 H9 Cl2 N2 O2
• Calculated formula: C16 H10 Cl2 N2 O2
• SMILES: Clc1c(C2c3ccc(O)cc3OC(=C2C#N)N)c(Cl)ccc1
• Title of publication: Crystal structures of two 4<i>H</i>-chromene derivatives: 2-amino-3-cyano-4-(3,4-dichlorophenyl)-7-hydroxy-4<i>H</i>-benzo[1,2-<i>b</i>]pyran 1,4-dioxane monosolvate and 2-amino-3-cyano-4-(2,6-dichlorophenyl)-7-hydroxy-4<i>H</i>-benzo[1,2-<i>b</i>]pyran
• Authors of publication: Silambarasan, S.; Nasser, A. Jamal Abdul; Mohandas, T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 10
• Pages of publication: 1568 - 1572
• a: 6.271 ± 0.003 Å
• b: 8.697 ± 0.005 Å
• c: 13.794 ± 0.007 Å
• α: 107.06 ± 0.02°
• β: 94.269 ± 0.017°
• γ: 95 ± 0.03°
• Cell volume: 712.5 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes