Information card for entry 2235396

Structure parameters

• Chemical name: 5-(2-Chlorophenoxy)-1,3-dimethyl-1<i>H</i>-pyrazole-4-carbaldehyde oxime
• Formula: C12 H12 Cl N3 O2
• Calculated formula: C12 H12 Cl N3 O2
• SMILES: Clc1c(Oc2n(nc(c2/C=N/O)C)C)cccc1
• Title of publication: 5-(2-Chlorophenoxy)-1,3-dimethyl-1<i>H</i>-pyrazole-4-carbaldehyde oxime
• Authors of publication: Zhang, Hai-Jun; Fan, Chong-Guang; Shi, Lei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2129
• a: 11.108 ± 0.002 Å
• b: 14.998 ± 0.003 Å
• c: 8.0839 ± 0.0016 Å
• α: 90°
• β: 104.94 ± 0.03°
• γ: 90°
• Cell volume: 1301.2 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes