Information card for entry 7248000

Structure parameters

• Chemical name: 2-hydroxy-1-(4-hydroxyphenyl)-2-methylpropan-1-one
• Formula: C10 H12 O3
• Calculated formula: C10 H12 O3
• SMILES: c1(ccc(cc1)C(=O)C(C)(C)O)O
• Title of publication: Photoinduced arylative formal 4-endo-dig cyclization of propargyl alcohols/amines to access strained heterocycles
• Authors of publication: Venka Reddy, Pammi; Nagireddy, Attunuri; Nanubolu, Jagadeesh Babu; Sridhar Reddy, Maddi
• Journal of publication: Green Chemistry
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 5
• Pages of publication: 2705 - 2711
• a: 8.8036 ± 0.0002 Å
• b: 21.7067 ± 0.0004 Å
• c: 9.8524 ± 0.0002 Å
• α: 90°
• β: 95.1478 ± 0.0008°
• γ: 90°
• Cell volume: 1875.17 ± 0.07 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0827
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No