Information card for entry 2229622

Structure parameters

• Chemical name: (<i>R</i>)-2-[1-(2,6-Dichloro-3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]-\ 4,4,5,5-tetramethyl-4,5-dihydro-1<i>H</i>-imidazole-1-oxyl 3-oxide
• Formula: C21 H28 Cl2 N3 O6
• Calculated formula: C21 H28 Cl2 N3 O6
• SMILES: Clc1c(C(=O)N2[C@@H](C3=N(=O)C(C)(C)C([N]3=O)(C)C)CCC2)c(Cl)c(OC)c(OC)c1OC
• Title of publication: (<i>R</i>)-2-[1-(2,6-Dichloro-3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]-4,4,5,5-tetramethyl-4,5-dihydro-1<i>H</i>-imidazole-1-oxyl 3-oxide
• Authors of publication: Wang, Hai-Bo; Xiang, Zhuo; Jing, Lin-Lin; Tian, Min; Sun, Xiao-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o985 - o986
• a: 10.975 ± 0.002 Å
• b: 12.255 ± 0.003 Å
• c: 17.741 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2386.1 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1218
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes