Information card for entry 2233365

Structure parameters

• Chemical name: 2-Oxo-2<i>H</i>-chromen-4-yl 4-<i>tert</i>-butylbenzoate
• Formula: C20 H18 O4
• Calculated formula: C20.003 H18.009 O4
• SMILES: O=c1cc(OC(=O)c2ccc(cc2)C(C)(C)C)c2c(o1)cccc2
• Title of publication: 2-Oxo-2<i>H</i>-chromen-4-yl 4-<i>tert</i>-butylbenzoate
• Authors of publication: Abou, Akoun; Sessouma, Bintou; Djandé, Abdoulaye; Saba, Adama; Kakou-Yao, Rita
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o537 - o538
• a: 6.4319 ± 0.0002 Å
• b: 9.3498 ± 0.0003 Å
• c: 14.5505 ± 0.0005 Å
• α: 98.481 ± 0.001°
• β: 93.655 ± 0.001°
• γ: 102.359 ± 0.002°
• Cell volume: 841.27 ± 0.05 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes