Information card for entry 2107504

Structure parameters

• Formula: C18 H20 N2 O3
• Calculated formula: C18 H20 N2 O3
• SMILES: O1C(=C(C(C(=C1C)C(=O)OCC(C)C)c1ccccc1)C#N)N
• Title of publication: Conformational polymorphs of isobutyl-6-amino-5-cyano-2-methyl-4-phenyl-4<i>H</i>-pyran-3-carboxylate: spectroscopic, structural and DFT approach
• Authors of publication: Prasad, A. Aditya; Kumar, C. Udhaya; Prakasam, B. Arul; Meenakshisundaram, S. P.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 301 - 309
• a: 8.476 ± 0.002 Å
• b: 9.923 ± 0.002 Å
• c: 20.882 ± 0.004 Å
• α: 92.5 ± 0.003°
• β: 93.048 ± 0.003°
• γ: 106.171 ± 0.003°
• Cell volume: 1681.3 ± 0.6 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298.15 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: 0.0622
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0574
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No