Information card for entry 4021528

Structure parameters

• Common name: Fred2003
• Formula: C23 H21 N3 O7
• Calculated formula: C23 H21 N3 O7
• SMILES: N1(C(=O)NC(=O)NC=C1)[C@H]1C[C@H](OC(=O)c2ccccc2)[C@H](O1)COC(=O)c1ccccc1
• Title of publication: Photochemical Ring Expansion of 4-Azidouracil: a Route to 5H-1,3,5-Triazepin-2,4-dione in the Nucleoside Series
• Authors of publication: Frédéric Peyrane; Michèle Cesario; Pascale Clivio
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1742 - 1745
• a: 6.87 ± 0.003 Å
• b: 17.753 ± 0.007 Å
• c: 18.14 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2212.4 ± 1.6 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: 0.0615
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections: 1.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No