Information card for entry 1558194

Structure parameters

• Formula: C23 H18 Br N O6
• Calculated formula: C23 H18 Br N O6
• SMILES: Brc1ccc(C2NOC(=O)C=2C(C2OC(CO)=CC(=O)C=2O)c2cc(ccc2)C)cc1
• Title of publication: 3-(4-Bromophenyl)-4-{[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl](m-tolyl)methyl}isoxazol-5(2H)-one
• Authors of publication: Ryzhkova, Yuliya E.; Ryzhkov, Fedor V.; Elinson, Michail N.
• Journal of publication: Molbank
• Year of publication: 2020
• Journal volume: 2020
• Journal issue: 2
• Pages of publication: M1135
• a: 9.4765 ± 0.0003 Å
• b: 9.2067 ± 0.0003 Å
• c: 24.1253 ± 0.0007 Å
• α: 90°
• β: 92.1209 ± 0.0007°
• γ: 90°
• Cell volume: 2103.43 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No