Information card for entry 7151744

Structure parameters

• Formula: C4 H9 Cl O2 S
• Calculated formula: C4 H9 Cl O2 S
• SMILES: [Cl-].[S+](CC(=O)O)(C)C
• Title of publication: Structure and unimolecular chemistry of protonated sulfur betaines, (CH3)2S(+)(CH2)(n)CO2H (n = 1 and 2).
• Authors of publication: Yoo, Ellie Jung-Hwa; Feketeová, Linda; Khairallah, George N.; White, Jonathan M.; O'Hair, Richard A J
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 2751 - 2759
• a: 7.0225 ± 0.0008 Å
• b: 7.3868 ± 0.0008 Å
• c: 13.8536 ± 0.0015 Å
• α: 90°
• β: 100.912 ± 0.002°
• γ: 90°
• Cell volume: 705.65 ± 0.13 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No