Information card for entry 1517935

Structure parameters

• Formula: C19 H33 N O7 S
• Calculated formula: C19 H33 N O7 S
• SMILES: CC(C)([C@@H]1CC[C@@](CO)(C(=O)N2[C@@H]3[C@@]4(CS2(=O)=O)CC[C@@H](C3)C4(C)C)O1)O.O
• 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: 14.3472 ± 0.0014 Å
• b: 17.3099 ± 0.0013 Å
• c: 8.191 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2034.2 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No