Information card for entry 7159477

Structure parameters

• Formula: C14 H15 N3 O
• Calculated formula: C14 H15 N3 O
• SMILES: c1c(nccc1NC(=O)c1ccccc1)N(C)C
• Title of publication: Copper-catalysed chemoselective C-OH bond activation of <i>N</i>-benzoyl cytosine: facile access to 2-(dimethylamino)pyrimidine.
• Authors of publication: Gaware, Sujeet; Chatterjee, Rana; Kapdi, Anant R.; Dandela, Rambabu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 29
• Pages of publication: 5944 - 5948
• a: 10.073 ± 0.001 Å
• b: 11.31 ± 0.001 Å
• c: 11.486 ± 0.001 Å
• α: 75.83 ± 0.01°
• β: 81.71 ± 0.01°
• γ: 80.98 ± 0.01°
• Cell volume: 1245.4 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1733
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.196
• Weighted residual factors for all reflections included in the refinement: 0.272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No