Information card for entry 4032472

Structure parameters

• Formula: C13 H18 O3
• Calculated formula: C13 H18 O3
• SMILES: O[C@@H]1[C@H](OC)[C@H](C[C@H]1CO)c1ccccc1.O[C@H]1[C@@H](OC)[C@@H](C[C@@H]1CO)c1ccccc1
• 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: 12.5947 ± 0.0002 Å
• b: 6.7483 ± 0.0001 Å
• c: 14.1169 ± 0.0003 Å
• α: 90°
• β: 105.382 ± 0.002°
• γ: 90°
• Cell volume: 1156.86 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No