Information card for entry 2006666

Structure parameters

• Formula: C14 H15 N O3
• Calculated formula: C14 H15 N O3
• SMILES: c1c(cccn1=O)C.C(=O)(c1ccc(cc1)C)O
• Title of publication: The 1:1 Complex Formed by 3-Picoline <i>N</i>-Oxide and <i>p</i>-Toluic Acid
• Authors of publication: Moreno-Fuquen, Rodolfo; De Almeida Santos, Regina Helena; Gambardella, Maria Teresa do Prado
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1634 - 1635
• a: 13.6819 ± 0.0009 Å
• b: 7.2379 ± 0.0003 Å
• c: 14.0407 ± 0.0007 Å
• α: 90°
• β: 111 ± 0.01°
• γ: 90°
• Cell volume: 1298.07 ± 0.15 ų
• Cell temperature: 295 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: 0.0761
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.1688
• Weighted residual factors for significantly intense reflections: 0.1324
• Goodness-of-fit parameter for all reflections: 1.121
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No