Information card for entry 2104168

Structure parameters

• Formula: C18 H12 N2 O4
• Calculated formula: C18 H12 N2 O4
• SMILES: N#C[C@H]([C@@H](OC(=O)c1ccccc1)C#N)OC(=O)c1ccccc1
• 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: 5.784 ± 0.0014 Å
• b: 7.3241 ± 0.0018 Å
• c: 10.229 ± 0.003 Å
• α: 106.26 ± 0.02°
• β: 105.3 ± 0.02°
• γ: 96.55 ± 0.02°
• Cell volume: 392.9 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0931
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes