Information card for entry 4109837

Structure parameters

• Chemical name: 7,7,11-Trimethyl-6-oxa-tetracyclo[6.3.2.0*4,13*.0*2,11*] tridecan-3-one
• Formula: C15 H22 O2
• Calculated formula: C15 H22 O2
• SMILES: O=C1[C@H]2[C@H]3C[C@H]4[C@@H]1COC([C@H]4CC[C@@]23C)(C)C.O=C1[C@@H]2[C@@H]3C[C@@H]4[C@H]1COC([C@@H]4CC[C@]23C)(C)C
• Title of publication: Mechanistic Studies of UV Assisted [4 + 2] Cycloadditions in Synthetic Efforts toward Vibsanin E
• Authors of publication: Joachim Nikolai; Øystein Loe; Paulina M. Dominiak; Oksana O. Gerlitz; Jochen Autschbach; Huw M. L. Davies
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10763 - 10772
• a: 8.5877 ± 0.0003 Å
• b: 14.5481 ± 0.0005 Å
• c: 10.6914 ± 0.0003 Å
• α: 90°
• β: 111.76 ± 0.001°
• γ: 90°
• Cell volume: 1240.55 ± 0.07 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No