Information card for entry 2205133

Structure parameters

• Chemical name: (±)-(3aRS,4SR)-9-Chloro-3a,4-diethoxy-6,8-dimethoxy-2- (2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)chromano[4,3-d]-Δ^1,9b^-1,2,3- thiadiazoline
• Formula: C27 H24 Cl3 N3 O7 S
• Calculated formula: C27 H24 Cl3 N3 O7 S
• SMILES: S1N(N=C2[C@@]1(OCC)[C@@](Oc1c2c(OC)cc(OC)c1Cl)(OCC)c1ccc(Cl)cc1)c1c(Cl)cc(N(=O)=O)cc1.S1N(N=C2[C@]1(OCC)[C@](Oc1c2c(OC)cc(OC)c1Cl)(OCC)c1ccc(Cl)cc1)c1c(Cl)cc(N(=O)=O)cc1
• Title of publication: (±)-(3a<i>RS</i>,4<i>SR</i>)-9-Chloro-2-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)-3a,4-diethoxy-6,8-dimethoxychromano[4,3-<i>d</i>]-Δ^1,9^^b^-1,2,3-thiadiazoline
• Authors of publication: Yong-Zhou Hu; Hua-Zhou Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o416 - o418
• a: 18.285 ± 0.004 Å
• b: 10.779 ± 0.003 Å
• c: 16.152 ± 0.004 Å
• α: 90°
• β: 113.652 ± 0.004°
• γ: 90°
• Cell volume: 2916 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0875
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes