Information card for entry 4029437

Structure parameters

• Formula: C25 H32 O7
• Calculated formula: C25 H32 O7
• SMILES: [C@H]12[C@H]([C@H]([C@@H]([C@@H]3[C@@H]1OC1(CCCCC1)O3)O)OC(=O)c1ccccc1)OC1(CCCCC1)O2.[C@@H]12[C@@H]([C@@H]([C@H]([C@H]3[C@H]1OC1(CCCCC1)O3)O)OC(=O)c1ccccc1)OC1(CCCCC1)O2
• 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: 12.15 ± 0.005 Å
• b: 10.181 ± 0.005 Å
• c: 18.898 ± 0.005 Å
• α: 90 ± 0.005°
• β: 95.579 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2326.6 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1073
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No