Information card for entry 4021737

Structure parameters

• Chemical name: (1R,2S,3r,4R,5S)-3-(2-Hydroxyphenyl)-1,2,4,5-cyclohexanetetraol
• Formula: C12 H16 O5
• Calculated formula: C12 H16 O5
• SMILES: [C@@H]1(O)[C@H](O)C([C@H](O)[C@H](O)C1)c1c(O)cccc1
• Title of publication: Expedient Two-Step Synthesis of Phenolic Cyclitols from Benzene
• Authors of publication: David Crich; Daniel Grant; Donald J. Wink
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 4521 - 4524
• a: 19.799 ± 0.003 Å
• b: 6.541 ± 0.0011 Å
• c: 17.571 ± 0.003 Å
• α: 90°
• β: 107.194 ± 0.003°
• γ: 90°
• Cell volume: 2173.8 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No