Information card for entry 7220050

Structure parameters

• Formula: C30 H29 Br N2 O3 S2
• Calculated formula: C30 H29 Br N2 O3 S2
• SMILES: Brc1cc2NC(=O)[C@]3(N[C@H](Cc4ccccc4)[C@@H](c4cc(OC)ccc4)[C@@H]3C(=O)C=C(SC)SC)c2cc1.Brc1cc2NC(=O)[C@@]3(N[C@@H](Cc4ccccc4)[C@H](c4cc(OC)ccc4)[C@H]3C(=O)C=C(SC)SC)c2cc1
• 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: 7.4344 ± 0.0006 Å
• b: 12.6293 ± 0.0009 Å
• c: 15.4003 ± 0.0011 Å
• α: 88.602 ± 0.002°
• β: 77.468 ± 0.002°
• γ: 84.525 ± 0.002°
• Cell volume: 1405.05 ± 0.18 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.1488
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No