Information card for entry 2005008

Structure parameters

• Chemical name: (5R^*^,6S^*^,10R^*^)-3oxo-6-vinyl-oactahydro-pyrrolo[1,2-a]azepine-5- carboxylic acid methyl ester
• Formula: C13 H19 N O3
• Calculated formula: C13 H19 N O3
• SMILES: N12[C@@H]([C@H](CCC[C@H]1CCC2=O)C=C)C(=O)OC.N12[C@H]([C@@H](CCC[C@@H]1CCC2=O)C=C)C(=O)OC
• Title of publication: One Bicyclic β-Lactam and Two Bicyclic γ-Lactam Compounds
• Authors of publication: De Ridder, D. J. A.; Goubitz, K.; Reiss, C. A.; Schenk, H.; Hiemstra, H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1473 - 1479
• a: 10.5793 ± 0.0005 Å
• b: 13.524 ± 0.0008 Å
• c: 10.4365 ± 0.0006 Å
• α: 90°
• β: 118.305 ± 0.005°
• γ: 90°
• Cell volume: 1314.66 ± 0.14 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.042
• Goodness-of-fit parameter for all reflections: 0.643
• Goodness-of-fit parameter for significantly intense reflections: 0.643
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No