Information card for entry 2243439

Structure parameters

• Chemical name: 4-Nitrobenzyl 3,4-bis(acetyloxy)-2-(4-methoxyphenyl)pyrrolidine-1-carboxylate
• Formula: C23 H24 N2 O9
• Calculated formula: C23 H24 N2 O9
• SMILES: [C@H]1([C@H]([C@H](CN1C(=O)OCc1ccc(cc1)N(=O)=O)OC(=O)C)OC(=O)C)c1ccc(cc1)OC.[C@@H]1([C@@H]([C@@H](CN1C(=O)OCc1ccc(cc1)N(=O)=O)OC(=O)C)OC(=O)C)c1ccc(cc1)OC
• Title of publication: 4-Nitrobenzyl 3,4-bis(acetyloxy)-2-(4-methoxyphenyl)pyrrolidine-1-carboxylate: crystal structure, Hirshfeld surface analysis and computational chemistry
• Authors of publication: Dallasta Pedroso, Sofia; Caracelli, Ignez; Zukerman-Schpector, Julio; Soto-Monsalve, Monica; De Almeida Santos, Regina H.; Correia, Carlos Roque D.; Llanes Garcia, Ariel L.; Kwong, Huey Chong; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• Pages of publication: 1080 - 1086
• a: 23.6396 ± 0.0005 Å
• b: 8.2906 ± 0.0002 Å
• c: 24.7683 ± 0.0005 Å
• α: 90°
• β: 110.013 ± 0.001°
• γ: 90°
• Cell volume: 4561.13 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0465
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes