Information card for entry 1517936

Structure parameters

• Formula: C35 H33 F3 O3
• Calculated formula: C35 H33 F3 O3
• SMILES: FC(F)(F)[C@@](OC)(C(=O)O[C@@H]1[C@H](CCCC1)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: trans-2-Tritylcyclohexanol as a Chiral Auxiliary in Permanganate-Mediated Oxidative Cyclization of 2-Methylenehept-5-enoates: Application to the Synthesis of trans-(+)-Linalool Oxide.
• Authors of publication: Al Hazmi, Ali M.; Sheikh, Nadeem S.; Bataille, Carole J. R.; Al-Hadedi, Azzam A M; Watkin, Sam V.; Luker, Tim J.; Camp, Nicholas P.; Brown, Richard C. D.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 5104 - 5107
• a: 9.3223 ± 0.0002 Å
• b: 15.4012 ± 0.0003 Å
• c: 19.5439 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2806.01 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0735
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No