Information card for entry 1100672

Structure parameters

• Common name: 5-chloro-2-methyl-4-isothiazoline-3-one and 4,4'-ethylidenebisphenol
• Chemical name: 5-chloro-2-methyl-4-isothiazoline-3-one 4,4'-ethane-1,1-diyldiphenol
• Formula: C18 H18 Cl N O3 S
• Calculated formula: C18 H18 Cl N O3 S
• SMILES: CC(c1ccc(cc1)O)c1ccc(cc1)O.ClC1=CC(=O)N(S1)C
• Title of publication: Crystal Structure of a Host-guest Complex of 4,4'-Ethylidenebisphenol and 5-Chloro-2-methyl-4-isothiazoline-3-one
• Authors of publication: Sekine, Akiko; Jomoto, Kohei; Uekusa, Hidehiro; Ohashi, Yuji; Yagi, Minoru
• Journal of publication: Analytical Sciences: X-ray Structure Analysis Online
• Year of publication: 2003
• Journal volume: 19
• Pages of publication: x45 - x46
• a: 16.152 ± 0.006 Å
• b: 10.127 ± 0.005 Å
• c: 11.45 ± 0.005 Å
• α: 90°
• β: 105.48 ± 0.03°
• γ: 90°
• Cell volume: 1805 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1098
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No