Information card for entry 2231201

Structure parameters

• Chemical name: 2,2-Dichloro-1-(3,3,6-trimethyl-9-oxo-1,5-diazabicyclo[4.3.0]nonan-5-yl)ethanone
• Formula: C12 H18 Cl2 N2 O2
• Calculated formula: C12 H18 Cl2 N2 O2
• SMILES: ClC(Cl)C(=O)N1CC(C)(C)CN2C1(C)CCC2=O
• Title of publication: 2,2-Dichloro-1-(3,3,6-trimethyl-9-oxo-1,5-diazabicyclo[4.3.0]nonan-5-yl)ethanone
• Authors of publication: Fu, Ying; Ye, Fei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2020
• a: 9.4442 ± 0.0018 Å
• b: 14.116 ± 0.003 Å
• c: 11.7555 ± 0.0016 Å
• α: 90°
• β: 115.067 ± 0.011°
• γ: 90°
• Cell volume: 1419.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0649
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes