Information card for entry 2023423

Structure parameters

• Chemical name: Methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)-4<i>H</i>-pyran-3-carboxylate
• Formula: C17 H15 N3 O7
• Calculated formula: C17 H15 N3 O7
• SMILES: O1C(=C(C(C(=C1CC(=O)OC)C(=O)OC)c1ccc(N(=O)=O)cc1)C#N)N
• Title of publication: Crystal structure and Hirshfeld surface analyses, inter-molecular inter-action energies and energy frameworks of methyl 6-amino-5-cyano-2-(2-meth-oxy-2-oxoeth-yl)-4-(4-nitro-phen-yl)-4<i>H</i>-pyran-3-carboxyl-ate.
• Authors of publication: Naghiyev, Farid N.; Hökelek, Tuncer; Khrustalev, Victor N.; Mamedov, Huseyn M.; Belay, Alebel N.; Ashurov, Jamshid; Mamedov, Ibrahim G.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 4
• Pages of publication: 296 - 302
• a: 10.27958 ± 0.00005 Å
• b: 11.1877 ± 0.00006 Å
• c: 15.09983 ± 0.00008 Å
• α: 90°
• β: 105.676 ± 0.0005°
• γ: 90°
• Cell volume: 1671.96 ± 0.016 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No