Information card for entry 1507610

Structure parameters

• Formula: C14 H17 N O4
• Calculated formula: C14 H17 N O4
• SMILES: C1([C@@H]2CCC[C@H]1N(C2=O)c1ccc(cc1)OC)(O)O.C1([C@H]2CCC[C@@H]1N(C2=O)c1ccc(cc1)OC)(O)O
• 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: 6.0349 ± 0.0017 Å
• b: 6.944 ± 0.002 Å
• c: 29.781 ± 0.009 Å
• α: 90°
• β: 95.57 ± 0.011°
• γ: 90°
• Cell volume: 1242.1 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.117
• Residual factor for significantly intense reflections: 0.1102
• Weighted residual factors for significantly intense reflections: 0.3248
• Weighted residual factors for all reflections included in the refinement: 0.3347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No