Information card for entry 7110438

Structure parameters

• Chemical name: 6-Phenyl-8,8-dimethyl-10-aza-11-oxa-tricyclo[7.2.1.0]dodeca- 2,4,6,9tetraene
• Formula: C18 H17 N O
• Calculated formula: C18 H17 N O
• SMILES: O1N=C2C(C=C(C3=CC=C[C@H]1[C@H]23)c1ccccc1)(C)C
• Title of publication: A new synthetic path to peri-naphthisoxazoles by oxidative intramolecular cyclization of some β,γ-unsaturated oximes
• Authors of publication: Barnes, John C.; Horspool, William M.; Hynd, George
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 5
• Pages of publication: 425
• a: 8.6306 ± 0.0007 Å
• b: 10.61 ± 0.002 Å
• c: 15.119 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1384.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0387
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No