Information card for entry 2223420

Structure parameters

• Chemical name: 2-Nitrobenzyl 2-chloroacetate
• Formula: C9 H8 Cl N O4
• Calculated formula: C9 H8 Cl N O4
• SMILES: ClCC(=O)OCc1c(N(=O)=O)cccc1
• Title of publication: 2-Nitrobenzyl 2-chloroacetate
• Authors of publication: Zhu, Kai; Liu, Hui; Wang, Yan-Hua; Han, Ping-Fang; Wei, Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2319
• a: 8.027 ± 0.0016 Å
• b: 6.753 ± 0.0014 Å
• c: 19.266 ± 0.004 Å
• α: 90°
• β: 92.52 ± 0.03°
• γ: 90°
• Cell volume: 1043.3 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1403
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes