Information card for entry 2205465

Structure parameters

• Chemical name: Ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate
• Formula: C16 H16 N2 O3
• Calculated formula: C16 H16 N2 O3
• SMILES: CCOC(=O)C1=C(C)OC(=C(C1c1ccccc1)C#N)N
• Title of publication: Ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4<i>H</i>-pyran-3-carboxylate
• Authors of publication: Li, Yuling; Wang, Xiangshan; Zeng, Zhaosen; Shi, Daqing; Wei, Xianyong; Zong, Zhimin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1115 - o1117
• a: 8.1402 ± 0.0016 Å
• b: 9.3393 ± 0.0019 Å
• c: 11.206 ± 0.002 Å
• α: 107.047 ± 0.003°
• β: 103.066 ± 0.004°
• γ: 106.257 ± 0.003°
• Cell volume: 736.5 ± 0.2 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 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: 0.0616
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes