Information card for entry 2202805

Structure parameters

• Chemical name: Ethyl 2-amino-7,7-dimethyl-4-(4-fluorophenyl)-5-oxo- 4H-5,6,7,8-tetrahydrobenzo[b]pyran-3-carboxylate
• Formula: C20 H22 F N O4
• Calculated formula: C20 H22 F N O4
• SMILES: Fc1ccc(cc1)C1C2=C(OC(=C1C(=O)OCC)N)CC(CC2=O)(C)C
• Title of publication: Ethyl 2-amino-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-benzo[<i>b</i>]pyran-3-carboxylate
• Authors of publication: Daqing Shi; Shu Zhang; Xiangshan Wang; Qiya Zhuang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1501 - o1502
• a: 8.266 ± 0.001 Å
• b: 9.773 ± 0.001 Å
• c: 12.375 ± 0.002 Å
• α: 81.4 ± 0.01°
• β: 73.41 ± 0.01°
• γ: 82.15 ± 0.01°
• Cell volume: 942.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes