Information card for entry 1507614

Structure parameters

• Formula: C20 H28 N2 O2 S2
• Calculated formula: C20 H28 N2 O2 S2
• SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H]1CCCC[C@@H]2SC(=S)N(CC)CC.COc1ccc(cc1)N1C(=O)[C@@H]2[C@H]1CCCC[C@H]2SC(=S)N(CC)CC
• Title of publication: Semipinacol Rearrangement of Cis-Fused β-Lactam Diols into Keto-Bridged Bicyclic Lactams.
• Authors of publication: Grainger, Richard S.; Betou, Marie; Male, Louise; Pitak, Mateusz B.; Coles, Simon J.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2234 - 2237
• a: 6.3563 ± 0.0016 Å
• b: 7.9604 ± 0.0013 Å
• c: 20.414 ± 0.004 Å
• α: 87.759 ± 0.012°
• β: 89.3 ± 0.018°
• γ: 74.762 ± 0.018°
• Cell volume: 995.8 ± 0.4 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: 0.0441
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No