Information card for entry 4026603

Structure parameters

• Formula: C11 H14 O4
• Calculated formula: C11 H14 O4
• SMILES: [C@H]1([C@H]([C@H]([C@@H](O1)CO)O)O)c1ccccc1
• Title of publication: A Modular Approach to Aryl-C-ribonucleosides via the Allylic Substitution and Ring-Closing Metathesis Sequence. A Stereocontrolled Synthesis of All Four α-/β- and d-/l-C-Nucleoside Stereoisomers
• Authors of publication: Jan Štambaský; Vojtěch Kapras; Martin Štefko; Ondřej Kysilka; Michal Hocek; Andrei V. Malkov; Pavel Kočovský
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7781 - 7803
• a: 6.763 ± 0.006 Å
• b: 6.781 ± 0.004 Å
• c: 11.095 ± 0.011 Å
• α: 90°
• β: 99.41 ± 0.04°
• γ: 90°
• Cell volume: 502 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for all reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No