Information card for entry 7117564

Structure parameters

• Formula: C19 H21 Cl N4 O6
• Calculated formula: C19 H21 Cl N4 O6
• SMILES: Clc1c2c(ncn1)n(cn2)[C@@]1(CC(C[C@@H]1C=C)(C(=O)OC)C(=O)OC)C(=O)OCC
• Title of publication: A straightforward entry to chiral carbocyclic nucleoside analogues via the enantioselective [3+2] cycloaddition of α-nucleobase substituted acrylates.
• Authors of publication: Xie, Ming-Sheng; Wang, Yong; Li, Jian-Ping; Du, Cong; Zhang, Yan-Yan; Hao, Er-Jun; Zhang, Yi-Ming; Qu, Gui-Rong; Guo, Hai-Ming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 62
• Pages of publication: 12451 - 12454
• a: 9.96 ± 0.002 Å
• b: 8.9114 ± 0.0018 Å
• c: 12.427 ± 0.003 Å
• α: 90°
• β: 105.91 ± 0.03°
• γ: 90°
• Cell volume: 1060.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No