Information card for entry 7152757

Structure parameters

• Formula: C20 H22 Br N S2
• Calculated formula: C20 H22 Br N S2
• SMILES: Brc1cc2c(N=C(SCC)[C@]([C@@H]2SCC)(C)c2ccccc2)cc1.Brc1cc2c(N=C(SCC)[C@@]([C@H]2SCC)(C)c2ccccc2)cc1
• Title of publication: 1,5-(H, RO, RS) shift/6π-electrocyclic ring closure tandem processes on N-[(α-heterosubstituted)-2-tolyl]ketenimines: a case study of relative migratory aptitudes and activating effects.
• Authors of publication: Alajarín, Mateo; Bonillo, Baltasar; Orenes, Raúl-Angel; Ortín, María-Mar; Vidal, Angel
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 48
• Pages of publication: 9523 - 9537
• a: 8.1013 ± 0.0008 Å
• b: 14.0953 ± 0.0015 Å
• c: 17.3131 ± 0.0018 Å
• α: 76.106 ± 0.002°
• β: 85.883 ± 0.002°
• γ: 89.274 ± 0.002°
• Cell volume: 1914.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No