Information card for entry 2000578

Structure parameters

• Chemical name: 1,8-dichloro-5-oxa-10-azatricyclo(5.3.1.0~3,8~)undecan-9-one
• Formula: C9 H11 Cl2 N O2
• Calculated formula: C9 H11 Cl2 N O2
• SMILES: Cl[C@@H]1C[C@@H](CO)[C@H](Cl)C(=O)N1.Cl[C@H]1C[C@H](CO)[C@@H](Cl)C(=O)N1
• Title of publication: 1,8-Dichloro-5-oxa-10-azatricyclo[5.3.1.0^3,8^]undecan-9-one: structure of a hydrolysed Diels-Alder addition product
• Authors of publication: Barlow, M. G.; Pritchard, R. G.; Sibous, L.; Tipping, A. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 10
• Pages of publication: 1908 - 1909
• a: 12.669 ± 0.005 Å
• b: 8.76 ± 0.002 Å
• c: 9.475 ± 0.005 Å
• α: 90°
• β: 107.38 ± 0.03°
• γ: 90°
• Cell volume: 1003.5 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.044
• Goodness-of-fit parameter for significantly intense reflections: 1.95
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No