Information card for entry 2017538

Structure parameters

• Chemical name: <i>trans</i>-4a,8a-dihydroxyperhydronaphthalene-2,3,6,7-tetrayl tetrabenzoate
• Formula: C38 H34 O10
• Calculated formula: C38 H34 O10
• SMILES: O=C(c1ccccc1)O[C@@H]1C[C@@]2(O)C[C@H](OC(=O)c3ccccc3)[C@H](C[C@@]2(C[C@H]1OC(=O)c1ccccc1)O)OC(=O)c1ccccc1
• 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: 9.734 ± 0.003 Å
• b: 15.993 ± 0.005 Å
• c: 10.827 ± 0.004 Å
• α: 90°
• β: 107.488 ± 0.005°
• γ: 90°
• Cell volume: 1607.6 ± 0.9 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: 0.0719
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes