Information card for entry 1554320

Structure parameters

• Chemical name: ((1R,2R,3R,3aS)-1'-benzyl-2'-oxo-1,2-dihydro-3aH-spiro[benzo[d]pyrrolo[2,1-b]thiazole-3,3'-indoline]-1,2-diyl)bis(phenylmethanone)
• Formula: C38 H28 N2 O3 S
• Calculated formula: C38 H28 N2 O3 S
• SMILES: S1c2c(N3[C@H]([C@H](C(=O)c4ccccc4)[C@]4(c5c(N(C4=O)Cc4ccccc4)cccc5)[C@H]13)C(=O)c1ccccc1)cccc2
• Title of publication: Enantioselective [3 + 2] cycloaddition and rearrangement of thiazolium salts to synthesize thiazole and 1,4-thiazine derivatives
• Authors of publication: Zhang, Xiying; Liu, Xiaohua; Zhang, Jianlin; Zhang, Dong; Lin, Lili; Feng, Xiaoming
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 13
• Pages of publication: 2126
• a: 9.00774 ± 0.00012 Å
• b: 11.44511 ± 0.00014 Å
• c: 29.0288 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2992.71 ± 0.06 ų
• Cell temperature: 293.8 ± 0.5 K
• Ambient diffraction temperature: 293.8 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No