Information card for entry 2240658

Structure parameters

• Common name: 4,5-Dimethoxy-2-nitrobenzyl acetate
• Chemical name: 4,5-Dimethoxy-2-nitrobenzyl acetate
• Formula: C11 H13 N O6
• Calculated formula: C11 H13 N O6
• SMILES: c1(c(cc(c(c1)OC)OC)N(=O)=O)COC(=O)C
• Title of publication: Packing polymorphism in the crystal structure of 4,5-dimethoxy-2-nitrobenzyl acetate
• Authors of publication: Kasuga, Noriko Chikaraishi; Saito, Yusuke; Sato, Hiroyasu; Yamaguchi, Kazuo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: 483 - 486
• a: 8.8751 ± 0.0013 Å
• b: 19.555 ± 0.002 Å
• c: 6.8688 ± 0.0009 Å
• α: 90°
• β: 106.298 ± 0.006°
• γ: 90°
• Cell volume: 1144.2 ± 0.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• 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: 0.0608
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes