Information card for entry 4035294

Structure parameters

• Formula: C16 H15 N5 O3
• Calculated formula: C16 H15 N5 O3
• SMILES: O=C(Nc1ncnc2n([C@@H]3OC[C@H](O)C3)cnc12)c1ccccc1
• Title of publication: Synthesis of 2'-Deoxy-α-l-threofuranosyl Nucleoside Triphosphates.
• Authors of publication: Bala, Saikat; Liao, Jen-Yu; Zhang, Li; Tran, Chantel N.; Chim, Nicholas; Chaput, John C.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 8840 - 8850
• a: 6.817 ± 0.004 Å
• b: 7.077 ± 0.004 Å
• c: 15.985 ± 0.009 Å
• α: 90°
• β: 101.96 ± 0.007°
• γ: 90°
• Cell volume: 754.4 ± 0.7 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No