Information card for entry 4032400

Structure parameters

• Formula: C12 H16 O3
• Calculated formula: C12 H16 O3
• SMILES: O[C@@H]1[C@@H](c2ccccc2)C[C@H]([C@@H]1O)CO.O[C@H]1[C@H](c2ccccc2)C[C@@H]([C@H]1O)CO
• Title of publication: Diastereoselective Flexible Synthesis of Carbocyclic C-Nucleosides.
• Authors of publication: Maier, Lukáš; Khirsariya, Prashant; Hylse, Ondřej; Adla, Santosh Kumar; Černová, Lenka; Poljak, Michal; Krajčovičová, Soňa; Weis, Erik; Drápela, Stanislav; Souček, Karel; Paruch, Kamil
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 7
• Pages of publication: 3382 - 3402
• a: 9.8445 ± 0.0004 Å
• b: 6.9522 ± 0.0003 Å
• c: 30.4659 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2085.11 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No