Information card for entry 2204968

Structure parameters

• Chemical name: (2R,5S)-2-Trichloromethyl-3-oxa-1-azabicyclo[3,3,0]octane-4,8-dione
• Formula: C7 H6 Cl3 N O3
• Calculated formula: C7 H6 Cl3 N O3
• SMILES: C([C@@H]1N2[C@H](C(=O)O1)CCC2=O)(Cl)(Cl)Cl
• Title of publication: (2<i>R</i>,5<i>S</i>)-2-Trichloromethyl-3-oxa-1-azabicyclo[3.3.0]octane-4,8-dione
• Authors of publication: Punzo, Francesco; Watkin, David J.; Pike, Richard; Moloney, Mark; Panchal, Terry
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o42 - o44
• a: 6.048 ± 0.0001 Å
• b: 10.1735 ± 0.0003 Å
• c: 15.5791 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 958.57 ± 0.04 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for all reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9547
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes