Information card for entry 7213206

Structure parameters

• Chemical name: 2(ax)-benzoyloxy-3(ax)-(1,1,3,3-tetramethyl-2,3-dihydro-isoindol-2-ylo xy)-trans- decalin
• Formula: C29 H37 N O3
• Calculated formula: C29 H36 N O3
• SMILES: O(N1C(C)(C)c2ccccc2C1(C)C)[C@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1OC(=O)c1ccccc1.O(N1C(C)(C)c2ccccc2C1(C)C)[C@@H]1C[C@H]2CCCC[C@@H]2C[C@H]1OC(=O)c1ccccc1
• Title of publication: The stereoselectivity of addition of benzoyloxyl radicals to trans-Δ2-octalin
• Authors of publication: Busfield, W. Ken; Byriel, Karl A.; Grice, I. Darren; Jenkins, Ian D.; Lynch, Daniel E.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 4
• Pages of publication: 757
• a: 14.904 ± 0.006 Å
• b: 10.051 ± 0.001 Å
• c: 17.289 ± 0.009 Å
• α: 90°
• β: 98.12 ± 0.02°
• γ: 90°
• Cell volume: 2563.9 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.04
• Weighted residual factors for significantly intense reflections: 0.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No