Information card for entry 2231445

Structure parameters

• Chemical name: Ethyl 6-amino-8-(4-chlorophenyl)-9-nitro-2,3,4,8- tetrahydropyrido[2,1-<i>b</i>][1,3]thiazine-7-carboxylate
• Formula: C17 H18 Cl N3 O4 S
• Calculated formula: C17 H18 Cl N3 O4 S
• SMILES: S1C2=C(C(c3ccc(Cl)cc3)C(=C(N2CCC1)N)C(=O)OCC)N(=O)=O
• Title of publication: Ethyl 6-amino-8-(4-chlorophenyl)-9-nitro-2,3,4,8-tetrahydropyrido[2,1-<i>b</i>][1,3]thiazine-7-carboxylate
• Authors of publication: Zhang, Na; Zhang, Xian; Li, Dongmei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2352
• a: 8.6376 ± 0.0008 Å
• b: 9.9719 ± 0.0008 Å
• c: 12.0616 ± 0.0011 Å
• α: 110.97 ± 0.008°
• β: 103.252 ± 0.008°
• γ: 99.663 ± 0.007°
• Cell volume: 907.87 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes