Information card for entry 7151963

Structure parameters

• Formula: C27 H27 Br N2 O2 S
• Calculated formula: C27 H27 Br N2 O2 S
• SMILES: Brc1cc2[C@@]3(C(=O)N(c2cc1)CCC)[C@@H](c1cccs1)N(c1ccc(cc1)OC)[C@H](C3)C=C.Brc1cc2[C@]3(C(=O)N(c2cc1)CCC)[C@H](c1cccs1)N(c1ccc(cc1)OC)[C@@H](C3)C=C
• Title of publication: Exploiting Sm(ii) and Sm(iii) in SmI(2)-initiated reaction cascades: application in a tag removal-cyclisation approach to spirooxindole scaffolds.
• Authors of publication: Coote, Susannah C.; Quenum, Seidjolo; Procter, David J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 14
• Pages of publication: 5104 - 5108
• a: 13.9702 ± 0.0009 Å
• b: 9.4045 ± 0.0006 Å
• c: 18.4052 ± 0.0012 Å
• α: 90°
• β: 94.432 ± 0.001°
• γ: 90°
• Cell volume: 2410.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No