Information card for entry 2243110

Structure parameters

• Chemical name: 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
• Formula: C20 H17 Cl2 N2 O4
• Calculated formula: C20 H18 Cl2 N2 O4
• SMILES: Clc1ccc(C2c3ccc(O)cc3OC(=C2C#N)N)cc1Cl.O1CCOCC1
• 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: 12.753 ± 0.009 Å
• b: 6.665 ± 0.004 Å
• c: 24.05 ± 0.014 Å
• α: 90°
• β: 102.95 ± 0.03°
• γ: 90°
• Cell volume: 1992 ± 2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes