Information card for entry 2203177

Structure parameters

• Chemical name: Methyl 6-amino-5-cyano-2-methoxycarbonylmethyl-4-phenyl-4H-pyran-3-carboxylate
• Formula: C17 H16 N2 O5
• Calculated formula: C17 H16 N2 O5
• SMILES: O1C(=C(C(C(=C1N)C#N)c1ccccc1)C(=O)OC)CC(=O)OC
• Title of publication: Methyl 6-amino-5-cyano-2-methoxycarbonylmethyl-4-phenyl-4<i>H</i>-pyran-3-carboxylate
• Authors of publication: Sema Öztürk; Mehmet Akkurt; Edmont Stoyanov; Orhan Büyükgüngör; Dieter Heber
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o283 - o284
• a: 8.1635 ± 0.0008 Å
• b: 10.0366 ± 0.0009 Å
• c: 10.6641 ± 0.001 Å
• α: 67.34 ± 0.007°
• β: 87.008 ± 0.008°
• γ: 76.74 ± 0.007°
• Cell volume: 784.17 ± 0.14 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.052
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No