Information card for entry 7203064

Structure parameters

• Formula: C11 H12 O3 S
• Calculated formula: C11 H12 O3 S
• SMILES: C#C[C@@H](C)S(=O)(=O)c1ccccc1OC
• Title of publication: Impact of sulfur substituents on the C‒H⋯O interaction of terminal alkynes in crystal engineering
• Authors of publication: Lehane, K. Niamh; Moynihan, Edmond J. A.; Brondel, Nicolas; Lawrence, Simon E.; Maguire, Anita R.
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 1041
• a: 6.586 ± 0.0002 Å
• b: 10.1867 ± 0.0003 Å
• c: 16.9358 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1136.22 ± 0.06 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No