Information card for entry 1507613

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: 11.0852 ± 0.0002 Å
• b: 7.9804 ± 0.0001 Å
• c: 31.3518 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2773.52 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No