Information card for entry 7225915

Structure parameters

• Formula: C22 H17 Cl N2 O
• Calculated formula: C22 H17 Cl N2 O
• SMILES: Clc1c(c2n(nc(c3ccc(OC)cc3)c2)c2ccccc2)cccc1
• Title of publication: Brönsted acid-mediated Annulations of 1-Cyanocyclopropane-1-carboxylates with Arylhydrazines: Efficient Strategy for Synthesis of 1,3,5-Trisubstituted Pyrazoles
• Authors of publication: Xue, Shuwen; Liu, Jiaming; Qing, Xushun; Wang, Cunde
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.49 ± 0.003 Å
• b: 12.047 ± 0.004 Å
• c: 16.469 ± 0.005 Å
• α: 100.826 ± 0.008°
• β: 99.318 ± 0.008°
• γ: 90.148 ± 0.008°
• Cell volume: 1823.9 ± 1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.1998
• Residual factor for significantly intense reflections: 0.1081
• Weighted residual factors for significantly intense reflections: 0.2915
• Weighted residual factors for all reflections included in the refinement: 0.3159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No