Information card for entry 7228754

Structure parameters

• Formula: C26 H37 Cl N6 O9 S
• Calculated formula: C26 H36 Cl N5 O10 S
• SMILES: S(N(NC(=O)OC(C)C)C(=O)OC(C)C)C1=N[C@@](N(C(=O)OC(C)C)N1C(=O)OC(C)C)(C(=O)OC)c1c(Cl)cccc1
• Title of publication: Organocatalytic synthesis of enantioenriched 1,2,4-triazolines containing a chiral quaternary carbon center
• Authors of publication: Zhang, Li-Jun; Zhang, Si-Xiang; Fu, Li-Na; Li, Xiao-Yun; Guo, Qi-Xiang
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 30
• Pages of publication: 18714
• a: 10.348 ± 0.0005 Å
• b: 15.6841 ± 0.0006 Å
• c: 10.7299 ± 0.0005 Å
• α: 90°
• β: 109.506 ± 0.005°
• γ: 90°
• Cell volume: 1641.5 ± 0.14 ų
• Cell temperature: 289.48 ± 0.1 K
• Ambient diffraction temperature: 289.48 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No