Information card for entry 4121747

Structure parameters

• Common name: EDII140C_B1
• Formula: C23 H21 Cl O6
• Calculated formula: C23 H21 Cl O6
• SMILES: Clc1c2[C@@H]3C(=O)c4ccc5O[C@@H](C(=C)C)Cc5c4O[C@@H]3COc2cc(OC)c1OC
• Title of publication: Palau'chlor: A Practical and Reactive Chlorinating Reagent.
• Authors of publication: Rodriguez, Rodrigo A.; Pan, Chung-Mao; Yabe, Yuki; Kawamata, Yu; Eastgate, Martin D.; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 19
• Pages of publication: 6908 - 6911
• a: 4.8259 ± 0.0005 Å
• b: 9.2547 ± 0.0011 Å
• c: 44.131 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1971 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No