Information card for entry 1100650

Structure parameters

• Formula: C8 H8 N2 O2
• Calculated formula: C8 H8 N2 O2
• SMILES: O=CNc1c(NC=O)cccc1
• Title of publication: Spontaneous Optical Resolution of 1,2-Bis(formylamino)benzene in Crystals
• Authors of publication: Azumaya, Isao; Okamoto, Iwao; Takayanagi, Hiroaki
• Journal of publication: Analytical Sciences: X-ray Structure Analysis Online
• Year of publication: 2003
• Journal volume: 19
• Pages of publication: x3 - x4
• a: 14.21 ± 0.01 Å
• b: 6.28 ± 0.01 Å
• c: 8.73 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 778 ± 2 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.307
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No