Information card for entry 7159982

Structure parameters

• Formula: C12 H12 Cl N3 O2
• Calculated formula: C12 H12 Cl N3 O2
• Title of publication: Regioselective 5-<i>exo-dig</i> (halo)cyclization of <i>N</i>-propargyloxycarbonyl guanidine derivatives under mild conditions.
• Authors of publication: Lin, Bohong; Ruan, Yaoping; Hou, Qi; Yuan, Zhijun; Liang, Yunshi; Zhang, Jing
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 27
• Pages of publication: 5585 - 5590
• a: 9.3897 ± 0.0001 Å
• b: 9.3897 ± 0.0001 Å
• c: 28.9002 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2548.03 ± 0.07 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No