Information card for entry 7120522

Structure parameters

• Formula: C17 H20 N8 O5
• Calculated formula: C17 H20 N8 O5
• SMILES: [C@@]12([C@H]([C@@H]3[C@]1(C(=O)NC(=O)N3)Cn1cncc1)NC(=O)NC2=O)Cn1cncc1.CO
• Title of publication: Template-assisted photodimerization of N-unprotected uracil derivatives - Selective formation of the cis-syn photodimer
• Authors of publication: Weckenmann, Nicole Margrita; Maichle-Moessmer , Caecilia; Nachtsheim, Boris Johannes
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 14.3939 ± 0.0017 Å
• b: 9.0882 ± 0.0011 Å
• c: 14.4576 ± 0.0017 Å
• α: 90°
• β: 107.205 ± 0.004°
• γ: 90°
• Cell volume: 1806.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No