Information card for entry 7220048

Structure parameters

• Formula: C28 H31 N3 O4 S2
• Calculated formula: C28 H31 N3 O4 S2
• SMILES: O=C1Nc2c(cc(cc2)N(=O)=O)[C@@]21N1CCC[C@H]1[C@@H]([C@H]2C(=O)C=C(SC)SC)c1ccc(C(C)C)cc1.O=C1Nc2c(cc(cc2)N(=O)=O)[C@]21N1CCC[C@@H]1[C@H]([C@@H]2C(=O)C=C(SC)SC)c1ccc(C(C)C)cc1
• Title of publication: One-pot chemo/regio/stereoselective generation of library of functionalized spiro-oxindoles/pyrrolizines/pyrrolidines from α‒aroylidineketene dithioacetals
• Authors of publication: SHANMUGAM, SIVAKUMAR; Pandi, Dhanalakshmi; Seenivasagaperumal, Sriram Babu; Thimmarayaperumal, Solaimalai
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.447 ± 0.0007 Å
• b: 9.8593 ± 0.0008 Å
• c: 16.5886 ± 0.0014 Å
• α: 76.597 ± 0.004°
• β: 84.274 ± 0.004°
• γ: 78.148 ± 0.004°
• Cell volume: 1313.27 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No