Information card for entry 2214290

Structure parameters

• Chemical name: 5-Chloro-2-methylisothiazolin-3-one
• Formula: C4 H4 Cl N O S
• Calculated formula: C4 H4 Cl N O S
• SMILES: C1(=O)C=C(Cl)SN1C
• Title of publication: 5-Chloro-2-methylisothiazolin-3-one: intermolecular two-dimensional networks <i>via</i> unusual C—Cl···O=C interactions
• Authors of publication: Kato, Masaru; Fujihara, Takashi; Yano, Daisaku; Nagasawa, Akira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3097 - o3097
• a: 8.029 ± 0.0016 Å
• b: 13.978 ± 0.003 Å
• c: 5.7375 ± 0.0011 Å
• α: 90°
• β: 107.812 ± 0.004°
• γ: 90°
• Cell volume: 613.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0598
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes