Information card for entry 4121755

Structure parameters

• Common name: RR5174
• Formula: C10 H16 B Cl N2 O2
• Calculated formula: C10 H16 B Cl N2 O2
• SMILES: Clc1c(n(nc1)C)B1OC(C)(C)C(O1)(C)C
• 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: 7.6158 ± 0.0003 Å
• b: 8.4994 ± 0.0003 Å
• c: 10.1588 ± 0.0004 Å
• α: 75.01 ± 0.002°
• β: 78.014 ± 0.002°
• γ: 73.334 ± 0.002°
• Cell volume: 602.15 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No