Information card for entry 4029438

Structure parameters

• Formula: C36 H38 Cl2 O7
• Calculated formula: C36 H38 Cl2 O7
• SMILES: [C@@H]12[C@H]([C@@H]([C@H]([C@@H]3[C@H]1OC1(CCCCC1)O3)OC(=O)c1ccc3c4c1ccc1c4c(cc3)ccc1)O)OC1(CCCCC1)O2.C(Cl)Cl.[C@H]12[C@@H]([C@H]([C@@H]([C@H]3[C@@H]1OC1(CCCCC1)O3)OC(=O)c1ccc3c4c1ccc1c4c(cc3)ccc1)O)OC1(CCCCC1)O2.C(Cl)Cl
• Title of publication: Strength from Weakness: Conformational Divergence between Solid and Solution States of Substituted Cyclitols Facilitated by CH···O Hydrogen Bonding.
• Authors of publication: Vibhute, Amol M.; Sureshan, Kana M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 11
• Pages of publication: 4892 - 4908
• a: 12.0165 ± 0.0003 Å
• b: 16.3915 ± 0.0004 Å
• c: 18.4237 ± 0.0004 Å
• α: 114.762 ± 0.001°
• β: 103.433 ± 0.001°
• γ: 92.396 ± 0.001°
• Cell volume: 3165.08 ± 0.13 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No