Information card for entry 2022349

Structure parameters

• Chemical name: 2'-Deoxycytidine
• Formula: C9 H13 N3 O4
• Calculated formula: C9 H13 N3 O4
• SMILES: n1(c(=O)nc(N)cc1)[C@@H]1C[C@@H]([C@@H](CO)O1)O
• Title of publication: The α-<small>D</small>-anomer of 2'-deoxycytidine: crystal structure, nucleoside conformation and Hirshfeld surface analysis
• Authors of publication: Budow-Busse, Simone; Chai, Yingying; Müller, Sebastian Lars; Daniliuc, Constantin; Seela, Frank
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 5
• Pages of publication: 202 - 208
• a: 6.8378 ± 0.0004 Å
• b: 11.4334 ± 0.0007 Å
• c: 12.7595 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 997.53 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0257
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes