Information card for entry 4034578

Structure parameters

• Formula: C17 H18 O4
• Calculated formula: C17 H18 O4
• SMILES: O[C@@H]([C@@H](O)C(=O)c1ccccc1)Cc1ccc(OC)cc1
• Title of publication: Chemical and Biochemical Approaches for the Synthesis of Substituted Dihydroxybutanones and Di- and Tri-Hydroxypentanones.
• Authors of publication: Al-Smadi, Derar; Enugala, Thilak Reddy; Kessler, Vadim; Mhashal, Anil Ranu; Lynn Kamerlin, Shina Caroline; Kihlberg, Jan; Norberg, Thomas; Widersten, Mikael
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 6982 - 6991
• a: 5.6203 ± 0.0003 Å
• b: 8.9365 ± 0.0005 Å
• c: 14.7908 ± 0.001 Å
• α: 90°
• β: 92.213 ± 0.003°
• γ: 90°
• Cell volume: 742.33 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0526
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No