Information card for entry 7210268

Structure parameters

• Formula: C23 H32 N2 O4 S
• Calculated formula: C23 H32 N2 O4 S
• SMILES: Oc1c(cc(C(c2cc(c(O)c(c2)C)C)c2nc[nH]c2C)cc1C)C.S(=O)(C)C.O
• Title of publication: Polymorphism and porosity in 4-[(4-hydroxy-3,5-dimethylphenyl)(5-methyl-1H-imidazol-4-yl)methyl]-2,6-dimethylphenol
• Authors of publication: Nath, Bhaskar; Baruah, Jubaraj B.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 31
• Pages of publication: 6249
• a: 8.2791 ± 0.0006 Å
• b: 10.4599 ± 0.0007 Å
• c: 26.664 ± 0.002 Å
• α: 90°
• β: 96.212 ± 0.007°
• γ: 90°
• Cell volume: 2295.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1084
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No