Information card for entry 2008798

Structure parameters

• Common name: 7-Deaza-2'-deoxyisoguanosine
• Formula: C11 H16 N4 O5
• Calculated formula: C11 H16 N4 O5
• SMILES: N1C(=O)N=C2C(=C1N)C=CN2[C@H]1C[C@H](O)[C@H](O1)CO.O
• Title of publication: 7-Deaza-2'-deoxyisoguanosine adopts the form of an N1—H,2-keto tautomer
• Authors of publication: Seela, Frank; Wei, Changfu; Reuter, Hans; Kastner, Guido
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 1335 - 1337
• a: 6.804 ± 0.0008 Å
• b: 10.0373 ± 0.001 Å
• c: 18.682 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1275.9 ± 0.2 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: 0.0553
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes