Information card for entry 2234922

Structure parameters

• Chemical name: Methyl 2-[(3,5-di-<i>tert</i>-butyl-4-hydroxybenzyl)sulfanyl]pyridine-3-carboxylate <i>n</i>-hexane hemisolvate
• Formula: C25 H36 N O3 S
• Calculated formula: C25 H36 N O3 S
• SMILES: S(Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)c1ncccc1C(=O)OC.CCCCCC
• Title of publication: Methyl 2-[(3,5-di-<i>tert</i>-butyl-4-hydroxybenzyl)sulfanyl]pyridine-3-carboxylate <i>n</i>-hexane hemisolvate
• Authors of publication: Ariffin, Azhar; Nordin, Nordiana; Yehye, Wagee A.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1605
• a: 15.0665 ± 0.0005 Å
• b: 9.4818 ± 0.0003 Å
• c: 34.67 ± 0.0013 Å
• α: 90°
• β: 90.796 ± 0.003°
• γ: 90°
• Cell volume: 4952.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes