Information card for entry 2243765

Structure parameters

• Common name: Allyl 7-(diethylamino)-2-oxo-2<i>H</i>-chromene-3-carboxylate
• Chemical name: Allyl 7-(diethylamino)-2-oxo-2<i>H</i>-chromene-3-carboxylate
• Formula: C17 H19 N O4
• Calculated formula: C17 H19 N O4
• SMILES: o1c(=O)c(cc2ccc(N(CC)CC)cc12)C(=O)OCC=C
• Title of publication: Synthesis and crystal structure of allyl 7-(diethylamino)-2-oxo-2<i>H</i>-chromene-3-carboxylate
• Authors of publication: Nowatschin, Vanessa; Näther, Christian; Lüning, Ulrich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 4
• Pages of publication: 331 - 334
• a: 13.72487 ± 0.00009 Å
• b: 13.05333 ± 0.00009 Å
• c: 8.5597 ± 0.00006 Å
• α: 90°
• β: 95.522 ± 0.0006°
• γ: 90°
• Cell volume: 1526.4 ± 0.018 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 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: 0.0345
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes