Information card for entry 2005006

Structure parameters

• Chemical name: (2R^*^,4S^*^,6S^*^)-4-chloro-4-methyl-8-oxo-1-azabicyclo[4.2.0]octane -2-carboxylic acid methyl ester
• Formula: C10 H14 Cl N O3
• Calculated formula: C10 H14 Cl N O3
• SMILES: N12[C@H](C[C@@](C[C@@H]1CC2=O)(C)Cl)C(=O)OC.N12[C@@H](C[C@](C[C@H]1CC2=O)(C)Cl)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: 10.456 ± 0.002 Å
• b: 12.237 ± 0.002 Å
• c: 9.531 ± 0.001 Å
• α: 90°
• β: 111 ± 0.01°
• γ: 90°
• Cell volume: 1138.5 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• 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: 0.049
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.049
• Goodness-of-fit parameter for all reflections: 0.87
• Goodness-of-fit parameter for significantly intense reflections: 0.87
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No