Information card for entry 2242429

Structure parameters

• Common name: Coumarin ester
• Chemical name: 2-Oxo-2<i>H</i>-chromen-7-yl 4-<i>tert</i>-butylbenzoate
• Formula: C20 H18 O4
• Calculated formula: C20 H18 O4
• SMILES: O(c1cc2oc(=O)ccc2cc1)C(=O)c1ccc(cc1)C(C)(C)C
• Title of publication: 2-Oxo-2<i>H</i>-chromen-7-yl 4-<i>tert</i>-butylbenzoate
• Authors of publication: Ouédraogo, Mohammad; Abou, Akoun; Djandé, Abdoulaye; Ouari, Olivier; Zoueu, T. Jérémie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• Pages of publication: 530 - 534
• a: 18.684 ± 0.002 Å
• b: 6.5431 ± 0.0005 Å
• c: 13.6688 ± 0.0014 Å
• α: 90°
• β: 93.627 ± 0.011°
• γ: 90°
• Cell volume: 1667.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0942
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.2015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes