Information card for entry 7150061

Structure parameters

• Formula: C9 H12 N6 O4
• Calculated formula: C9 H12 N6 O4
• SMILES: n1nnc2c(c1N)cnn2[C@H]1[C@H](O)[C@H](O)[C@H](O1)CO
• Title of publication: 1,N6-Etheno-7-deaza-2,8-diazaadenosine: syntheses, properties and conversion to 7-deaza-2,8-diazaadenosine.
• Authors of publication: Lin, Wenqing; Li, Hong; Ming, Xin; Seela, Frank
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 1714 - 1718
• a: 9.7754 ± 0.0007 Å
• b: 9.7754 ± 0.0007 Å
• c: 20.3627 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1685.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No