Information card for entry 2229879

Structure parameters

• Chemical name: 2,6-Di-<i>tert</i>-butyl-4-(3-chloro-2-hydroxypropyl)phenol
• Formula: C17 H27 Cl O2
• Calculated formula: C17 H27 Cl O2
• SMILES: ClCC(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)O
• Title of publication: 2,6-Di-<i>tert</i>-butyl-4-(3-chloro-2-hydroxypropyl)phenol
• Authors of publication: Asgarova, Ayten R.; Maharramov, Abel M.; Khalilov, Ali N.; Gurbanov, Atash V.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o852
• a: 5.9536 ± 0.0003 Å
• b: 19.4819 ± 0.0009 Å
• c: 14.431 ± 0.0007 Å
• α: 90°
• β: 96.798 ± 0.001°
• γ: 90°
• Cell volume: 1662.05 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes