Information card for entry 2200223

Structure parameters

• Chemical name: (E)-3-methoxy-3-methylsulfanylisothiochroman-4-one oxime
• Formula: C11 H13 N O2 S2
• Calculated formula: C11 H13 N O2 S2
• SMILES: S1Cc2c(cccc2)/C(=N\O)C1(SC)OC
• Title of publication: (<i>E</i>)-3-Methoxy-3-methylsulfanylisothiochroman-4-one oxime
• Authors of publication: Coustard, Jean-Marie; Le Toquin, Ronan; Leo, Roland; Paulus, Werner; Cousson, Alain
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: o256 - o257
• a: 9.3725 ± 0.0002 Å
• b: 10.7012 ± 0.0002 Å
• c: 23.0919 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2316.05 ± 0.08 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No