Information card for entry 1555564

Structure parameters

• Formula: C16 H24 N2 O3 S
• Calculated formula: C16 H24 N2 O3 S
• SMILES: S(=O)(=O)(O[C@H]1[C@H](C(=C)C)CC[C@H](C1)C)c1c(N)c(N)ccc1
• Title of publication: Synthesis of the Privileged 8-Arylmenthol Class by Radical Arylation of Isopulegol.
• Authors of publication: Crossley, Steven W. M.; Martinez, Ruben M.; Guevara-Zuluaga, Sebastián; Shenvi, Ryan A.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 2620 - 2623
• a: 8.6938 ± 0.0012 Å
• b: 9.8115 ± 0.0011 Å
• c: 18.943 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1615.8 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0598
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No