Information card for entry 2104169

Structure parameters

• Formula: C8 H8 N2 O4
• Calculated formula: C8 H8 N2 O4
• SMILES: N#C[C@@H]([C@H](C#N)OC(=O)C)OC(=O)C
• Title of publication: Role of the <i>gauche</i> effect and local 1,3-dipole‒dipole interactions in stabilizing an unusual conformation of tartarodinitriles
• Authors of publication: Rychlewska, Urszula; Waścinska, Natalia; Warżajtis, Beata; Gawroński, Jacek
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: 497 - 503
• a: 8.6112 ± 0.0003 Å
• b: 9.8185 ± 0.0003 Å
• c: 11.7898 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 996.82 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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 all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes