Information card for entry 7151961

Structure parameters

• Formula: C25 H27 Br N2 O
• Calculated formula: C25 H27 Br N2 O
• SMILES: Brc1cc2[C@]3(C(=O)N(c2cc1)CCC)[C@H](c1ccccc1)N([C@@H](C3)C=C)CC=C.Brc1cc2[C@@]3(C(=O)N(c2cc1)CCC)[C@@H](c1ccccc1)N([C@H](C3)C=C)CC=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: 16.0335 ± 0.0017 Å
• b: 9.3932 ± 0.001 Å
• c: 15.1 ± 0.0016 Å
• α: 90°
• β: 109.749 ± 0.002°
• γ: 90°
• Cell volume: 2140.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.08
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No