Information card for entry 7238786

Structure parameters

• Formula: C14 H17 Cl0 N3 O
• Calculated formula: C14 H17 N3 O
• Title of publication: Solvent-controlled, regio-switchable formation of 3-/5-arylaminopyrazole isomer in cyclocondensation of β-aminoenones with hydrazides: intermolecular hydrogen bonding plays a role
• Authors of publication: Xiang, Dexuan; Bi, Xihe; Liao, Peiqiu; Fang, Guichun; Wang, Zikun; Xin, Xiaoqing; Dong, Dewen
• Journal of publication: RSC Adv.
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 386
• a: 9.012 ± 0.003 Å
• b: 9.445 ± 0.002 Å
• c: 15.967 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1359.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No