Information card for entry 2233449

Structure parameters

• Chemical name: Ethyl 3-[(6-chloropyridin-3-yl)methyl]-2-oxoimidazolidine-1-carboxylate
• Formula: C12 H14 Cl N3 O3
• Calculated formula: C12 H14 Cl N3 O3
• SMILES: Clc1ncc(cc1)CN1CCN(C1=O)C(=O)OCC
• Title of publication: Ethyl 3-[(6-chloropyridin-3-yl)methyl]-2-oxoimidazolidine-1-carboxylate
• Authors of publication: Kapoor, Kamini; Gupta, Vivek K.; Deshmukh, Madhukar B.; Shripanavar, Chetan S.; Kant, Rajni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o469
• a: 13.3926 ± 0.0014 Å
• b: 8.4991 ± 0.0008 Å
• c: 12.3361 ± 0.0012 Å
• α: 90°
• β: 106.538 ± 0.01°
• γ: 90°
• Cell volume: 1346.1 ± 0.2 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: 0.1143
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes