Information card for entry 7108585

Structure parameters

• Chemical name: KETA 1,3,5-tris-[CH(=NOH)]-benzene
• Formula: C9 H9 N3 O3
• Calculated formula: C9 H9 N3 O3
• SMILES: c1(cc(cc(c1)/C=N/O)/C=N/O)/C=N/O
• Title of publication: A versatile and green mechanochemical route for aldehyde-oxime conversions
• Authors of publication: Christer B. Aakeroy; Abhijeet S. Sinha; Kanishka N. Epa; Christine L. Spartz; John Desper
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11289
• a: 16.6967 ± 0.0011 Å
• b: 4.2787 ± 0.0003 Å
• c: 13.1262 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 937.74 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No