Information card for entry 4114822

Structure parameters

• Chemical name: (3'S,5'R)-N4-Benzoyl-1-{5'-O-[(tert-butyl)dimethylsilyl]-2'-deoxy -3',5'-ethano-5',6'-methano-D-ribofuranosyl}cytidine
• Formula: C25 H33 N3 O5 Si
• Calculated formula: C25 H33 N3 O5 Si
• SMILES: [Si](O[C@]12[C@H](C[C@]3(O)C[C@@H](n4ccc(nc4=O)NC(=O)c4ccccc4)O[C@H]13)C2)(C(C)(C)C)(C)C
• Title of publication: Watson-Crick Base-Pairing Properties of Tricyclo-DNA
• Authors of publication: Dorte Renneberg; Christian J. Leumann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 5993 - 6002
• a: 6.2225 ± 0.0004 Å
• b: 11.3686 ± 0.0006 Å
• c: 35.12 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2484.4 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0579
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No