Information card for entry 4032399

Structure parameters

• Formula: C12 H12 F2 O3
• Calculated formula: C12 H12 F2 O3
• SMILES: Fc1cc(c(cc1)C1=C[C@@H]([C@@H](O)[C@H]1O)CO)F.Fc1cc(c(cc1)C1=C[C@H]([C@H](O)[C@@H]1O)CO)F
• 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: 5.212 ± 0.0004 Å
• b: 7.438 ± 0.0005 Å
• c: 14.3549 ± 0.0009 Å
• α: 80.834 ± 0.006°
• β: 85.227 ± 0.006°
• γ: 74.865 ± 0.006°
• Cell volume: 529.83 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No