Information card for entry 7217879

Structure parameters

• Formula: C18 H19 Cl N2 O5 S
• Calculated formula: C18 H19 Cl N2 O5 S
• SMILES: S=C1N[C@@H]([C@@H]([C@@]21c1c(N(C2=O)C)ccc(Cl)c1)C(=O)OCC)C(=O)OCC.S=C1N[C@H]([C@H]([C@]21c1c(N(C2=O)C)ccc(Cl)c1)C(=O)OCC)C(=O)OCC
• Title of publication: A Highly Efficient DBU-Catalyzed Green Synthesis of Spirooxindoles
• Authors of publication: Wang, Liqun; Zhang, Daming; li, jian; Xu, Guangyang; Sun, Jiangtao
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 6.712 ± 0.003 Å
• b: 11.442 ± 0.005 Å
• c: 13.092 ± 0.006 Å
• α: 90.454 ± 0.01°
• β: 99.008 ± 0.01°
• γ: 103.693 ± 0.01°
• Cell volume: 963.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0953
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.2281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No