Information card for entry 2219448

Structure parameters

• Chemical name: 2-(3,5-Di-<i>tert</i>-butyl-4-hydroxybenzylsulfanyl)nicotinic acid
• Formula: C21 H27 N O3 S
• Calculated formula: C21 H27 N O3 S
• SMILES: S(c1ncccc1C(=O)O)Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
• Title of publication: 2-(3,5-Di-<i>tert</i>-butyl-4-hydroxybenzylsulfanyl)nicotinic acid
• Authors of publication: Mansor, Shahirah; Yehye, Wagee A.; Ariffin, Azhar; Rahman, Noorsaadah Abdul; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1778
• a: 5.6305 ± 0.0001 Å
• b: 9.3489 ± 0.0002 Å
• c: 18.8749 ± 0.0003 Å
• α: 85.505 ± 0.001°
• β: 89.453 ± 0.001°
• γ: 87.834 ± 0.001°
• Cell volume: 989.77 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes