Information card for entry 7238785

Structure parameters

• Formula: C13 H15 Cl N3 O
• Calculated formula: C13 H15 Cl 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: 10.1813 ± 0.0014 Å
• b: 11.4717 ± 0.0015 Å
• c: 13.7287 ± 0.0018 Å
• α: 92.49 ± 0.002°
• β: 91.719 ± 0.002°
• γ: 107.966 ± 0.002°
• Cell volume: 1522.3 ± 0.4 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1146
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.2134
• Weighted residual factors for all reflections included in the refinement: 0.2315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No