Information card for entry 2222356

Structure parameters

• Chemical name: 4-Nitrobenzyl 2-bromoacetate
• Formula: C9 H8 Br N O4
• Calculated formula: C9 H8 Br N O4
• SMILES: BrCC(=O)OCc1ccc(N(=O)=O)cc1
• Title of publication: 4-Nitrobenzyl 2-bromoacetate
• 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: 7
• Pages of publication: o1522
• a: 13.851 ± 0.003 Å
• b: 8.159 ± 0.0016 Å
• c: 19.201 ± 0.004 Å
• α: 90°
• β: 109.08 ± 0.03°
• γ: 90°
• Cell volume: 2050.7 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes