Information card for entry 4121757

Structure parameters

• Common name: CBMG
• Formula: C5 H8 Cl N3 O4
• Calculated formula: C5 H8 Cl N3 O4
• SMILES: ClN=C(NC(=O)OC)NC(=O)OC
• 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: 8.8504 ± 0.0011 Å
• b: 10.2991 ± 0.0011 Å
• c: 10.5406 ± 0.0013 Å
• α: 76.153 ± 0.005°
• β: 72.22 ± 0.005°
• γ: 88.192 ± 0.005°
• Cell volume: 887.41 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No