Information card for entry 1552276

Structure parameters

• Chemical name: Allyl 6-amino-5-cyano-2-methyl-4-phenyl-4<i>H</i>-pyran-3-carboxylate
• Formula: C17 H16 N2 O3
• Calculated formula: C17 H16 N2 O3
• SMILES: c1(ccccc1)C1C(=C(OC(=C1C#N)N)C)C(=O)OCC=C
• Title of publication: Allyl 6-amino-5-cyano-2-methyl-4-phenyl-4<i>H</i>-pyran-3-carboxylate
• Authors of publication: Krishnan, G. Anantha; Kumar, C. Udhaya; Mohandas, T.; Pillai, M. Velayutham; Sakthivel, P.
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 1
• Pages of publication: x190054
• a: 8.2151 ± 0.0005 Å
• b: 9.285 ± 0.0005 Å
• c: 11.6086 ± 0.0007 Å
• α: 108.184 ± 0.004°
• β: 103.004 ± 0.004°
• γ: 105.089 ± 0.002°
• Cell volume: 765.64 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1006
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes