Information card for entry 2009627

Structure parameters

• Chemical name: 1,7-Dichloro-9-azatricyclo[4.3.1.0^3,7^]decan-8-one
• Formula: C9 H11 Cl2 N O
• Calculated formula: C9 H11 Cl2 N O
• SMILES: ClC12NC(=O)C3(Cl)[C@H](C1)CC[C@@H]3C2
• Title of publication: 1,7-Dichloro-9-azatricyclo[4.3.1.0^3,7^]decan-8-one, a hydrolysed Diels‒Alder cycloaddition product from the reaction of 3,5,6-trichloro-1,2,4-triazine with hexa-1,5-diene
• Authors of publication: Barlow, M. G.; Pritchard, R. G.; Sibous, L.; Tipping, A. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 4
• Pages of publication: 550 - 551
• a: 6.241 ± 0.002 Å
• b: 12.296 ± 0.003 Å
• c: 12.758 ± 0.004 Å
• α: 90°
• β: 95.58 ± 0.02°
• γ: 90°
• Cell volume: 974.4 ± 0.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0602
• Goodness-of-fit parameter for significantly intense reflections: 2.057
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No