Information card for entry 4112823

Structure parameters

• Formula: C11 H15 N5 O6
• Calculated formula: C11 H15 N5 O6
• SMILES: O[C@H]1C[C@@H](O[C@@H]1CO)n1c2c(N(=O)=O)cnc(N)c2nc1.O
• Title of publication: 3-Nitro-3-deaza-2'-deoxyadenosine as a Versatile Photocleavable 2'-Deoxyadenosine Mimic
• Authors of publication: Caroline Crey-Desbiolles; Jean Lhomme; Pascal Dumy; Mitsuharu Kotera
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 9532 - 9533
• a: 4.709 ± 0.002 Å
• b: 7.55 ± 0.003 Å
• c: 18.96 ± 0.01 Å
• α: 90°
• β: 95.98 ± 0.03°
• γ: 90°
• Cell volume: 670.4 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0677
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections: 0.0338
• Weighted residual factors for all reflections included in the refinement: 0.0338
• Goodness-of-fit parameter for all reflections: 1.965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No