Information card for entry 4111703

Structure parameters

• Formula: C11 H15 Br N4 O5
• Calculated formula: C11 H15 Br N4 O5
• SMILES: N1C(=O)N=C2C(=C1N)C(Br)=CN2[C@H]1C[C@H](O)[C@H](O1)CO.O
• Title of publication: Base-Pairing, Tautomerism, and Mismatch Discrimination of 7-Halogenated 7-Deaza-2'-deoxyisoguanosine: Oligonucleotide Duplexes with Parallel and Antiparallel Chain Orientation
• Authors of publication: Frank Seela; Xiaohua Peng; Hong Li
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 7739 - 7751
• a: 6.8229 ± 0.0009 Å
• b: 10.7754 ± 0.0018 Å
• c: 18.558 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1364.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0659
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No