Information card for entry 2204364

Structure parameters

• Chemical name: Ethyl 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate
• Formula: C22 H18 Cl N O3
• Calculated formula: C22 H18 Cl N O3
• SMILES: Clc1ccc(cc1)C1c2c3ccccc3ccc2OC(=C1C(=O)OCC)N
• Title of publication: Ethyl 3-amino-1-(4-chlorophenyl)-1<i>H</i>-benzo[<i>f</i>]chromene-2-carboxylate
• Authors of publication: Daqing Shi; Xiangshan Wang; Qiya Zhuang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1807 - o1809
• a: 9.292 ± 0.001 Å
• b: 9.449 ± 0.001 Å
• c: 10.973 ± 0.001 Å
• α: 94.99 ± 0.01°
• β: 98.14 ± 0.02°
• γ: 102.84 ± 0.01°
• Cell volume: 922.85 ± 0.18 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0571
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes