Information card for entry 2006113

Structure parameters

• Formula: C13 H12 N2 O2
• Calculated formula: C13 H12 N2 O2
• SMILES: CC(=O)ONc1ccc(cn1)c1ccccc1
• Title of publication: Heterocyclic <i>N</i>-Acetoxyarylamines, Models for the Putative Ultimate Carcinogens of Aromatic Amines: 2-Acetoxyamino-5-phenylpyridine and 2-Acetoxyaminopyridine
• Authors of publication: William H. Ojala; Ramaswamy A. Iyer; Patrick E. Hanna; William B. Gleason
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 634 - 637
• a: 10.246 ± 0.002 Å
• b: 5.524 ± 0.002 Å
• c: 19.973 ± 0.001 Å
• α: 90°
• β: 90.463 ± 0.009°
• γ: 90°
• Cell volume: 1130.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.2 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 significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0464
• Goodness-of-fit parameter for significantly intense reflections: 2.165
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No