Information card for entry 4036321

Structure parameters

• Formula: C15 H13 Cl3 O6
• Calculated formula: C15 H13 Cl3 O6
• SMILES: ClC(Cl)(Cl)[C@@H]1OC(=C([C@@]1(O)c1ccccc1)C(=O)OC)C(=O)OC.ClC(Cl)(Cl)[C@H]1OC(=C([C@]1(O)c1ccccc1)C(=O)OC)C(=O)OC
• Title of publication: Synthesis of α-Functionalized Trichloromethylcarbinols.
• Authors of publication: Ram, Ram N.; Soni, Vineet Kumar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 17
• Pages of publication: 8922 - 8928
• a: 8.829 ± 0.003 Å
• b: 9.24 ± 0.004 Å
• c: 11.236 ± 0.004 Å
• α: 109.714 ± 0.006°
• β: 99.852 ± 0.006°
• γ: 97.848 ± 0.007°
• Cell volume: 831.3 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.311
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No