Information card for entry 1100673

Structure parameters

• Common name: CMI gallate
• Chemical name: 5-chloro-2-methylisothiazol-3(2H)-one methyl 1,3,4,5-trihydroxybenzoate
• Formula: C12 H12 Cl N O6 S
• Calculated formula: C12 H12 Cl N O6 S
• SMILES: ClC1SN(C(=O)C=1)C.Oc1cc(cc(O)c1O)C(=O)OC
• 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; Mitsumori, Takahiro; 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: x47 - x48
• a: 12.402 ± 0.002 Å
• b: 10.257 ± 0.002 Å
• c: 11.295 ± 0.003 Å
• α: 90°
• β: 96.856 ± 0.01°
• γ: 90°
• Cell volume: 1426.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0649
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No