Information card for entry 1544403

Structure parameters

• Chemical name: 2-Oxo-2<i>H</i>-chromen-3-yl 4-<i>tert</i>-butylbenzoate
• Formula: C20 H18 O4
• Calculated formula: C20 H18 O4
• SMILES: o1c(=O)c(OC(=O)c2ccc(C(C)(C)C)cc2)cc2c1cccc2
• Title of publication: 2-Oxo-2<i>H</i>-chromen-3-yl 4-<i>tert</i>-butylbenzoate
• Authors of publication: Kambo, Konan René; Sosso, Siaka; Djandé, Abdoulaye; Kakou-Yao, Rita; Tenon, Abodou Jules
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 10
• Pages of publication: x161633
• a: 22.8977 ± 0.0005 Å
• b: 5.9947 ± 0.0001 Å
• c: 24.0352 ± 0.0007 Å
• α: 90°
• β: 93.297 ± 0.002°
• γ: 90°
• Cell volume: 3293.73 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes