Information card for entry 2223193

Structure parameters

• Chemical name: <i>N</i>'-Benzoyl-<i>N</i>-<i>tert</i>-butyl-2-chloro-<i>N</i>'- {[3-(6-chloro-3-pyridylmethyl)-2-nitriminoimidazolidin-1- yl]sulfanyl}benzohydrazide
• Formula: C27 H27 Cl2 N7 O4 S
• Calculated formula: C27 H27 Cl2 N7 O4 S
• SMILES: Clc1ncc(CN2CCN(SN(N(C(=O)c3c(Cl)cccc3)C(C)(C)C)C(=O)c3ccccc3)C2=NN(=O)=O)cc1
• Title of publication: <i>N</i>'-Benzoyl-<i>N</i>-<i>tert</i>-butyl-2-chloro-<i>N</i>'-{[3-(6-chloro-3-pyridylmethyl)-2-nitriminoimidazolidin-1-yl]sulfanyl}benzohydrazide
• Authors of publication: Shang, Jian; Wang, Qing-min; Huang, Run-qiu; Chen, Li; Gao, Jianhua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2131 - o2132
• a: 11.2271 ± 0.0019 Å
• b: 10.136 ± 0.0017 Å
• c: 25.66 ± 0.004 Å
• α: 90°
• β: 102.233 ± 0.002°
• γ: 90°
• Cell volume: 2853.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes