Information card for entry 2103732

Structure parameters

• Chemical name: 2-methylthio-cyclohexanone oxime
• Formula: C7 H13 N O S
• Calculated formula: C7 H13 N O S
• SMILES: S(C1/C(=N/O)CCCC1)C
• Title of publication: Self-association and stereochemistry study of 2-methylthio-, 2-dimethylaminocyclohexanone oximes and the parent cyclohexanone oxime
• Authors of publication: Olivato, Paulo R.; Ribeiro, Douglas S.; Zukerman-Schpector, J.; Bombieri, Gabriella
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 705 - 713
• a: 5.2634 ± 0.0009 Å
• b: 23.222 ± 0.003 Å
• c: 7.3962 ± 0.0008 Å
• α: 90°
• β: 107.66 ± 0.01°
• γ: 90°
• Cell volume: 861.4 ± 0.2 ų
• Cell temperature: 293 ± 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: 0.0967
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections: 1.003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes