Information card for entry 2234319

Structure parameters

• Chemical name: Ethyl 2-{3-[(6-chloropyridin-3-yl)methyl]-2-(nitroimino)imidazolidin-1-yl}acetate
• Formula: C13 H16 Cl N5 O4
• Calculated formula: C13 H16 Cl N5 O4
• SMILES: Clc1ncc(cc1)CN1CCN(C1=NN(=O)=O)CC(=O)OCC
• Title of publication: Ethyl 2-{3-[(6-chloropyridin-3-yl)methyl]-2-(nitroimino)imidazolidin-1-yl}acetate
• Authors of publication: Kapoor, Kamini; Deshmukh, Madhukar B.; Shripanavar, Chetan S.; Gupta, Vivek K.; Kant, Rajni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o987
• a: 7.8136 ± 0.0002 Å
• b: 19.3483 ± 0.0004 Å
• c: 10.1926 ± 0.0002 Å
• α: 90°
• β: 100.346 ± 0.002°
• γ: 90°
• Cell volume: 1515.86 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes