Information card for entry 7159776

Structure parameters

• Formula: C27 H24 N O6
• Calculated formula: C27 H24 N O6
• Title of publication: Anionic photochemical rearrangement of 3-hydroxypyran-4-ones bearing oxazol-2-one fragment
• Authors of publication: Komogortsev, Andrey N.; Melekhina, Valeriya G.; Lichitskii, Boris V.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 8
• Pages of publication: 1686 - 1692
• a: 17.2259 ± 0.0002 Å
• b: 19.8037 ± 0.0002 Å
• c: 7.8338 ± 0.0001 Å
• α: 90°
• β: 94.126 ± 0.001°
• γ: 90°
• Cell volume: 2665.47 ± 0.05 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 K
• Number of distinct elements: 4
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No