Information card for entry 2017540

Structure parameters

• Chemical name: (2<i>R</i>*,3<i>R</i>*,4a<i>S</i>*,8a<i>S</i>*)-4a,8a-dihydroxyperhydronaphthalene-2,3-diyl dibenzoate
• Formula: C24 H26 O6
• Calculated formula: C24 H26 O6
• SMILES: O[C@]12C[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C[C@]1(O)CCCC2.O[C@@]12C[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C[C@@]1(O)CCCC2
• Title of publication: Modulating the preferred O—H···O hydrogen-bonding motif in a conformationally constrained environment through hydroxy-group derivatization
• Authors of publication: Mehta, Goverdhan; Sen, Saikat
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o59 - o63
• a: 16.246 ± 0.003 Å
• b: 11.167 ± 0.002 Å
• c: 11.829 ± 0.002 Å
• α: 90°
• β: 92.219 ± 0.006°
• γ: 90°
• Cell volume: 2144.4 ± 0.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• 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: 0.1926
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes