Information card for entry 4037450

Structure parameters

• Formula: C16 H19 N O6
• Calculated formula: C16 H19 N O6
• SMILES: O=C(OCC)/C(=C\c1n(C)ccc1)C(=O)/C=C(\O)C(=O)OCC
• Title of publication: Synthesis of Diketohexenoic Acid Derivatives by Alkenylation of Indoles and Pyrroles with 4-Pyrones.
• Authors of publication: Obydennov, Dmitrii L.; Pan'kina, Ekaterina O.; Sosnovskikh, Vyacheslav Y.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 24
• Pages of publication: 12532 - 12539
• a: 9.1149 ± 0.0006 Å
• b: 9.5692 ± 0.0007 Å
• c: 10.4084 ± 0.0006 Å
• α: 75.458 ± 0.005°
• β: 70.092 ± 0.006°
• γ: 70.295 ± 0.007°
• Cell volume: 794.03 ± 0.1 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 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: 0.059
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No