Information card for entry 7054548

Structure parameters

• Chemical name: N3-{[(o-carboran-1-yl)propyl]-1N-1,2,3-triazol-4-yl}methylenethymidine
• Formula: C18 H33 B10 N5 O5
• Calculated formula: C18 H33 B10 N5 O5
• SMILES: O=C1N(C(=O)C(=CN1[C@@H]1O[C@@H]([C@@H](O)C1)CO)C)Cc1nnn(c1)CCC[C]1234[BH]567[BH]89%10[BH]%11%12%13[BH]268[BH]23%11[BH]364[CH]415[BH]17%10[BH]59%13[BH]%1223[BH]6415
• Title of publication: Nucleoside bearing boron clusters and their phosphoramidites ‒ building blocks for modified oligonucleotide synthesis
• Authors of publication: Matuszewski, Michał; Kiliszek, Agnieszka; Rypniewski, Wojciech; Lesnikowski, Zbigniew J.; Olejniczak, Agnieszka B.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 1202
• a: 7.32285 ± 0.00013 Å
• b: 13.0124 ± 0.0002 Å
• c: 26.9145 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2564.62 ± 0.08 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.039
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No