Information card for entry 4027848

Structure parameters

• Common name: Nucleoside
• Formula: C21 H19 N3 O3
• Calculated formula: C21 H19 N3 O3
• SMILES: c12c(cccc2)c(c2cn(nn2)[C@H]2O[C@H]([C@H](O)C2)CO)cc2c1cccc2
• Title of publication: Triazolyl Donor/Acceptor Chromophore Decorated Unnatural Nucleosides and Oligonucleotides with Duplex Stability Comparable to That of a Natural Adenine/Thymine Pair
• Authors of publication: Subhendu Sekhar Bag; Sangita Talukdar; Katsuhiko Matsumoto; Rajen Kundu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 278 - 291
• a: 10.054 ± 0.003 Å
• b: 12.268 ± 0.003 Å
• c: 14.045 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1732.3 ± 0.8 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: 0.1127
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No