Information card for entry 4020877

Structure parameters

• Formula: C12 H13 I N4 O
• Calculated formula: C12 H13 I N4 O
• SMILES: [I-].O=C(Nc1[n+](cccc1)C)Nc1ncccc1
• Title of publication: Substituent Effects on Pyrid-2-yl Ureas toward Intramolecular Hydrogen Bonding and Cytosine Complexation
• Authors of publication: Chia-Hui Chien; Man-kit Leung; Jen-Kuan Su; Gene-Hsiang Li; Yi-Hung Liu; Yu Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 1866 - 1871
• a: 7.67 ± 0.0002 Å
• b: 12.2458 ± 0.0003 Å
• c: 16.1077 ± 0.0004 Å
• α: 70.079 ± 0.001°
• β: 87.329 ± 0.001°
• γ: 72.545 ± 0.001°
• Cell volume: 1354.29 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1797
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No