Information card for entry 7061623

Structure parameters

• Formula: C24 H19 Br Cl3 N O4 S
• Calculated formula: C23 H18 Br N O4 S
• SMILES: Brc1ccc([C@@H]2[C@]3(C4(N5[C@H]2CSC5)C(=O)c2c(cccc2)C4=O)C(=O)OCC3)cc1.Brc1ccc([C@H]2[C@@]3(C4(N5[C@@H]2CSC5)C(=O)c2c(cccc2)C4=O)C(=O)OCC3)cc1
• Title of publication: Diastereoselective construction of a library of structural bispiro[butyrolactone/valerolactone–pyrrolidine–indanedione] hybrids via 1,3-dipolar cycloaddition reactions
• Authors of publication: Zhang, Lei; Quan, Wei; Liu, Ren-Ming; Tian, You-Ping; Pan, Bo-Wen; Liu, Xiong-Li
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 25
• Pages of publication: 11975 - 11979
• a: 10.2738 ± 0.0009 Å
• b: 11.6678 ± 0.0009 Å
• c: 12.4456 ± 0.0009 Å
• α: 99.949 ± 0.006°
• β: 109.2 ± 0.007°
• γ: 108.757 ± 0.007°
• Cell volume: 1267.7 ± 0.2 ų
• Cell temperature: 199.99 ± 0.1 K
• Ambient diffraction temperature: 199.99 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No