Information card for entry 7113277

Structure parameters

• Common name: 2, 2, 4, 4-tetramethyl -1-(4-hydroxyphenyl)-3-(4- methoxyphenyl)acetone
• Formula: C20 H25 O3.5
• Calculated formula: C20 H25 O3.5
• SMILES: O=C(C(C)(C)c1ccc(O)cc1)C(C)(C)c1ccc(OC)cc1.O
• Title of publication: Hydrogen-bond quenching of photodecarbonylation in the solid state and recovery of reactivity by co-crystallization
• Authors of publication: Zhang, Jing; Gembicky, Milan; Messerschmidt, Marc; Coppens, Philip
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 23
• Pages of publication: 2399 - 2401
• a: 12.517 ± 0.003 Å
• b: 6.3855 ± 0.0013 Å
• c: 21.558 ± 0.004 Å
• α: 90°
• β: 90.98 ± 0.03°
• γ: 90°
• Cell volume: 1722.8 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7101966
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No