Information card for entry 7154110

Structure parameters

• Formula: C12 H16 O3
• Calculated formula: C12 H16 O3
• SMILES: O=C1[C@@H]2CCC=C[C@@H]2[C@H]2OC(O[C@@H]12)(C)C
• Title of publication: Conformationally locked bicyclo[4.3.0]nonane carbanucleosides: synthesis and bio-evaluation.
• Authors of publication: Shing, Tony K. M.; Wong, Anthony W. H.; Li, Huiyan; Liu, Z. F.; Chan, Paul K. S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 46
• Pages of publication: 9439
• a: 6.687 ± 0.002 Å
• b: 19.034 ± 0.007 Å
• c: 35.511 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4520 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1291
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No