Information card for entry 2205564

Structure parameters

• Chemical name: Methyl 3-amino-1-(2-chlorophenyl)-9-methoxy-5,6-dihydro-1H- naphtha[2,1-b]pyran-2-carboxylate
• Formula: C22 H20 Cl N O4
• Calculated formula: C22 H20 Cl N O4
• SMILES: Clc1c(C2C3=C(OC(=C2C(=O)OC)N)CCc2ccc(OC)cc32)cccc1
• Title of publication: Methyl 3-amino-1-(2-chlorophenyl)-9-methoxy-5,6-dihydro-1<i>H</i>-naphtho[2,1-<i>b</i>]pyran-2-carboxylate
• Authors of publication: Xiang-Shan Wang; Zhao-Sen Zeng; Yu-Ling Li; Da-Qing Shi; Xian-Yong Wei; Zhi-Min Zong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o923 - o925
• a: 8.043 ± 0.001 Å
• b: 11.877 ± 0.001 Å
• c: 20.233 ± 0.003 Å
• α: 90°
• β: 99.4 ± 0.01°
• γ: 90°
• Cell volume: 1906.8 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0712
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes