Information card for entry 7154111

Structure parameters

• Formula: C14 H19.5 N5 O3.5
• Calculated formula: C14 H18.5 N5 O3.5
• SMILES: n1([C@@H]2[C@@H]3CCC[C@H](O)[C@@H]3[C@@H](O)[C@H]2O)cnc2c(ncnc12)N.O
• 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: 8.5282 ± 0.0009 Å
• b: 10.7576 ± 0.0011 Å
• c: 41.024 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3763.7 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.192
• Residual factor for significantly intense reflections: 0.1647
• Weighted residual factors for significantly intense reflections: 0.3716
• Weighted residual factors for all reflections included in the refinement: 0.3918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.732
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No