Information card for entry 7121225

Structure parameters

• Formula: C10 H12 O3
• Calculated formula: C10 H12 O3
• SMILES: O=C(c1c(OCC)ccc(O)c1)C
• Title of publication: Transition metal free regio-selective C-H hydroxylation of chromanones towards the synthesis of hydroxyl-chromanones using PhI(OAc)₂ as the oxidant.
• Authors of publication: Viswanadh, N.; Ghotekar, Ganesh S.; Thoke, Mahesh B.; Velayudham, R.; Shaikh, Aslam C.; Karthikeyan, M.; Muthukrishnan, M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 18
• Pages of publication: 2252 - 2255
• a: 7.9634 ± 0.0004 Å
• b: 10.2991 ± 0.0005 Å
• c: 11.6563 ± 0.0006 Å
• α: 90°
• β: 91.605 ± 0.004°
• γ: 90°
• Cell volume: 955.63 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0739
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No