Information card for entry 7220049

Structure parameters

• Formula: C25 H25 Br N3 O4 S2
• Calculated formula: C25 H25 Br N3 O4 S2
• SMILES: Brc1c([C@H]2[C@@H]([C@@]3(N4[C@@H]2CCC4)c2cc(N(=O)=O)ccc2NC3=O)C(=O)C=C(SC)SC)cccc1.Brc1c([C@@H]2[C@H]([C@]3(N4[C@H]2CCC4)c2cc(N(=O)=O)ccc2NC3=O)C(=O)C=C(SC)SC)cccc1
• 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: 18.2286 ± 0.0012 Å
• b: 9.6157 ± 0.0006 Å
• c: 30.5098 ± 0.0019 Å
• α: 90°
• β: 105.463 ± 0.003°
• γ: 90°
• Cell volume: 5154.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0506
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No