Information card for entry 4115461

Structure parameters

• Formula: C9 H11 N3 O3
• Calculated formula: C9 H11 N3 O3
• SMILES: O1[C@H]2N=C3N(C(=O)N(C=C3)C)[C@H]2C[C@@H]1O.O1[C@@H]2N=C3N(C(=O)N(C=C3)C)[C@@H]2C[C@H]1O
• Title of publication: Reaction of cis- and trans-2-Butene-1,4-dial with 2'-Deoxycytidine to Form Stable Oxadiazabicyclooctaimine Adducts
• Authors of publication: Lakshmaiah Gingipalli; Peter C. Dedon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 2664 - 2665
• a: 21.523 ± 0.002 Å
• b: 23.449 ± 0.003 Å
• c: 7.3211 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3694.9 ± 0.7 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No