Information card for entry 1504685

Structure parameters

• Formula: C9 H8 Cl N O3
• Calculated formula: C9 H8 Cl N O3
• SMILES: Cl/C=C/OCc1ccc(N(=O)=O)cc1
• Title of publication: 1,2-H shift in copper-chlorocarbenoid intermediate during CuCl/bpy-promoted stereoselective dechlorination of 2,2,2-trichloroethyl alkyl ethers to (Z)-1-alkoxy-2-chloroethenes.
• Authors of publication: Ram, Ram N.; Manoj, T. P.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 2243 - 2246
• a: 3.9869 ± 0.0007 Å
• b: 13.271 ± 0.002 Å
• c: 18.118 ± 0.003 Å
• α: 90°
• β: 91.368 ± 0.003°
• γ: 90°
• Cell volume: 958.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No