Information card for entry 1556055

Structure parameters

• Formula: C19 H19 Cl N6 O
• Calculated formula: C19 H19 Cl N6 O
• SMILES: Clc1nc(ccc1)C(=O)N[C@H]1CCCC[C@@H]1n1nnc(n1)c1ccccc1
• Title of publication: Magnesium Catalysis Mediated Tetrazoles in Desymmetrization Reaction of Aziridines.
• Authors of publication: Li, Dan; Wang, Kezhou; Wang, Linqing; Wang, Yuan; Wang, Pengxin; Liu, Xin; Yang, Dongxu; Wang, Rui
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 3211 - 3214
• a: 20.4899 ± 0.0008 Å
• b: 9.7314 ± 0.0005 Å
• c: 10.0601 ± 0.0005 Å
• α: 90°
• β: 101.493 ± 0.004°
• γ: 90°
• Cell volume: 1965.72 ± 0.16 ų
• Cell temperature: 291.17 ± 0.1 K
• Ambient diffraction temperature: 291.17 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No