Information card for entry 2014683

Structure parameters

• Formula: C12 H17 N5 O4
• Calculated formula: C12 H17 N5 O4
• SMILES: n1cnc2c(c1N)c(C=C)nn2[C@H]1C[C@H](O)[C@H](O1)CO.O
• Title of publication: 7-Vinyl-8-aza-7-deaza-2'-deoxyadenosine monohydrate
• Authors of publication: Seela, Frank; Zhang, Yun-Long; Xu, Kui-Ying; Eickmeier, Henning
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o60 - o62
• a: 6.6513 ± 0.0008 Å
• b: 9.603 ± 0.005 Å
• c: 21.481 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1372 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1252
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes