Information card for entry 1551722

Structure parameters

• Chemical name: 8-(6-Chloro-p yridin-3-ylmethyl)-2,6,7,8-tetrahydro- imidazo[2,1-c][1,2,6-Chloropyridyl-3-yl-4] triazin-3-one
• Formula: C11 H12 Cl N5 O
• Calculated formula: C11 H12 Cl N5 O
• SMILES: Clc1ncc(cc1)CN1CCN2CC(=O)NN=C12
• Title of publication: Crystal Structure of 8-(6-Chloro-pyridin-3-ylmethyl)-2,6,7,8-tetrahydroimidazo[2,1-c][1,2,6-chloropyridyl-3-yl-4] triazin-3-one
• Authors of publication: KAPOOR, Kamini; GUPTA, Vivek K.; DESHMUKH, Madhukar B.; SRIPANAVAR, Chaten S.
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2011
• Journal volume: 27
• Pages of publication: 55
• a: 10.1095 ± 0.0003 Å
• b: 10.4038 ± 0.0003 Å
• c: 11.9047 ± 0.0003 Å
• α: 90°
• β: 101.013 ± 0.003°
• γ: 90°
• Cell volume: 1229.04 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No