Information card for entry 2222110

Structure parameters

• Chemical name: 2-{4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl}acetonitrile
• Formula: C15 H14 N2 O4
• Calculated formula: C15 H14 N2 O4
• SMILES: O1C(OC(=O)C(C1=O)=CNc1ccc(cc1)CC#N)(C)C
• Title of publication: 2-{4-[(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl}acetonitrile
• Authors of publication: Li, Rui; Ding, Zhen-Yu; Wei, Yu-Quan; Ding, Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1296
• a: 5.204 ± 0.003 Å
• b: 11.239 ± 0.003 Å
• c: 12.209 ± 0.004 Å
• α: 85.51 ± 0.03°
• β: 82.3 ± 0.03°
• γ: 84.54 ± 0.02°
• Cell volume: 702.9 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes