Information card for entry 2004865

Structure parameters

• Chemical name: [3-(4-chlorophenyl)-5-thiomethyl-4,5-dihydroisoxazol-5-yl]acetonitrile
• Formula: C12 H11 Cl N2 O S
• Calculated formula: C12 H11 Cl N2 O S
• SMILES: Clc1ccc(cc1)C1=NOC(SC)(C1)CC#N
• Title of publication: [3-(4-Chlorophenyl)-5-methylthio-4,5-dihydro-5-isoxazolyl]acetonitrile
• Authors of publication: Kumar, N.; Vats, A.; Parmar, V. S.; Errington, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 1239 - 1241
• a: 14.157 ± 0.009 Å
• b: 9.891 ± 0.006 Å
• c: 9.312 ± 0.006 Å
• α: 90°
• β: 106.85 ± 0.05°
• γ: 90°
• Cell volume: 1247.9 ± 1.4 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 6
• 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: 0.0402
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for all reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.0746
• Goodness-of-fit parameter for all reflections: 1.041
• Goodness-of-fit parameter for significantly intense reflections: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes