Information card for entry 2229020

Structure parameters

• Chemical name: 2-[1-(4-Chlorobenzoyl)pyrrolidin-2-yl]-4,4,5,5-tetramethyl-4,5- dihydroimidazole-1-oxyl-3-oxide
• Formula: C18 H23 Cl N3 O3
• Calculated formula: C18 H23 Cl N3 O3
• SMILES: Clc1ccc(cc1)C(=O)N1CCCC1C1=N(=O)C(C([N]1=O)(C)C)(C)C
• Title of publication: 2-[1-(4-Chlorobenzoyl)pyrrolidin-2-yl]-4,4,5,5-tetramethyl-4,5-dihydroimidazole-1-oxyl-3-oxide
• Authors of publication: Tian, Min; Xiang, Zhuo; Zhou, Si-Yuan; Jing, Lin-Lin; Wang, Hai-Bo; Sun, Xiao-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o425
• a: 11.6202 ± 0.0019 Å
• b: 8.2694 ± 0.0013 Å
• c: 20.315 ± 0.003 Å
• α: 90°
• β: 105.636 ± 0.002°
• γ: 90°
• Cell volume: 1879.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes