Information card for entry 2200652

Structure parameters

• Formula: C14 H14 Cl N O
• Calculated formula: C14 H14 Cl N O
• SMILES: Clc1ccc(cc1)C1=NO[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1.Clc1ccc(cc1)C1=NO[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1
• Title of publication: 5-(4-Chlorophenyl)-3-oxa-4-azatricyclo[5.2.1.0^2,6^]dec-4-ene
• Authors of publication: A. Thiruvalluvar; V. Parthasarathi; V. Kabaleeswaran; S. S. Rajan; A. Nagarajan; M. Krishna Pillay
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: o1240 - o1241
• a: 11.782 ± 0.004 Å
• b: 10.288 ± 0.003 Å
• c: 20.461 ± 0.003 Å
• α: 90°
• β: 100.2 ± 0.02°
• γ: 90°
• Cell volume: 2440.9 ± 1.2 ų
• Cell temperature: 298 ± 2 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: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes