Information card for entry 1501924

Structure parameters

• Chemical name: 2-(4-Hydoxy-2-methylphenacyl)-2-oxoethyl Formate
• Formula: C10 H10 O4
• Calculated formula: C10 H10 O4
• SMILES: O(CC(=O)c1c(cc(O)cc1)C)C=O
• Title of publication: The power of solvent in altering the course of photorearrangements.
• Authors of publication: Šebej, Peter; Lim, Bum Hee; Park, Bong Ser; Givens, Richard S.; Klán, Petr
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 644 - 647
• a: 6.764 ± 0.003 Å
• b: 4.4614 ± 0.0019 Å
• c: 29.113 ± 0.012 Å
• α: 90°
• β: 90.547 ± 0.005°
• γ: 90°
• Cell volume: 878.5 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• 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: 0.0976
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.2214
• Weighted residual factors for all reflections included in the refinement: 0.2318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No