Information card for entry 2218592

Structure parameters

• Chemical name: tert-Butyl 6-benzoyl-5-hydroxy-2-oxo-2<i>H</i>-chromene-4-carboxylate
• Formula: C21 H18 O6
• Calculated formula: C21 H18 O6
• SMILES: o1c(=O)cc(c2c(O)c(ccc12)C(=O)c1ccccc1)C(=O)OC(C)(C)C
• Title of publication: <i>tert</i>-Butyl 6-benzoyl-5-hydroxy-2-oxo-2<i>H</i>-chromene-4-carboxylate
• Authors of publication: Baharfar, Robabeh; Vahdat, S. Mohammad; Baghbanian, S. Meysam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1203
• a: 22.1263 ± 0.0012 Å
• b: 7.3012 ± 0.0004 Å
• c: 22.5428 ± 0.0012 Å
• α: 90°
• β: 103.118 ± 0.005°
• γ: 90°
• Cell volume: 3546.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0745
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes