Information card for entry 4034576

Structure parameters

• Formula: C16 H15 Cl O3
• Calculated formula: C16 H15 Cl O3
• SMILES: Clc1ccc(C[C@@H](O)[C@@H](O)C(=O)c2ccccc2)cc1.Clc1ccc(C[C@H](O)[C@H](O)C(=O)c2ccccc2)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: 8.345 ± 0.003 Å
• b: 11.25 ± 0.003 Å
• c: 30.833 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2894.6 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No