Information card for entry 1507612

Structure parameters

• Formula: C14 H15 N O5 S
• Calculated formula: C14 H15 N O5 S
• SMILES: [C@@H]12[C@@]3([C@H](CCC1)N(C3=O)c1ccc(cc1)OC)OS(=O)O2.[C@H]12[C@]3([C@@H](CCC1)N(C3=O)c1ccc(cc1)OC)OS(=O)O2
• 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: 16.1951 ± 0.0004 Å
• b: 7.5226 ± 0.0003 Å
• c: 23.5755 ± 0.0009 Å
• α: 90°
• β: 107.623 ± 0.002°
• γ: 90°
• Cell volume: 2737.39 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No