Information card for entry 7228672

Structure parameters

• Formula: C7 H9 N O2 S
• Calculated formula: C7 N O2 S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)C
• Title of publication: Investigation and rationalisation of hydrogen bonding patterns in sulfonylamino compounds and related materials: crystal structure determination of microcrystalline solids from powder X-ray diffraction data
• Authors of publication: Lightfoot, Philip; Tremayne, Maryjane; Glidewell, Christopher; Harris, Kenneth D. M.; Bruce, Peter G.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions
• Year of publication: 1993
• Journal volume: 2
• Pages of publication: 1626 - 1630
• a: 7.703 ± 0.0003 Å
• b: 16.4656 ± 0.0007 Å
• c: 6.5861 ± 0.0003 Å
• α: 90°
• β: 92.411 ± 0.002°
• γ: 90°
• Cell volume: 834.61 ± 0.06 ų
• Ambient diffraction temperature: 293 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
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No