Information card for entry 2007823

Structure parameters

• Common name: meso-bis-1,2-(2'-hydroxycyclohexyloxy)benzene
• Formula: C18 H26 O4
• Calculated formula: C18 H26 O4
• SMILES: O(c1c(O[C@H]2[C@H](O)CCCC2)cccc1)[C@@H]1[C@@H](O)CCCC1
• Title of publication: Highly Rigid Crown Ether Fragments: Phenyl and Cyclohexyl Catechol Ethers
• Authors of publication: Bryan, Jeffrey C.; Lavis, Jérôme L.; Sachleben, Richard A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 1662 - 1666
• a: 8.6656 ± 0.0006 Å
• b: 17.7913 ± 0.0014 Å
• c: 10.7602 ± 0.0006 Å
• α: 90°
• β: 97.548 ± 0.006°
• γ: 90°
• Cell volume: 1644.6 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes