Information card for entry 2223384

Structure parameters

• Chemical name: (4-Hydroxyphenyl)methanaminium 2-(4-sulfanylphenyl)acetate
• Formula: C15 H17 N O3 S
• Calculated formula: C15 H17 N O3 S
• SMILES: Sc1ccc(cc1)CC(=O)[O-].Oc1ccc(cc1)C[NH3+]
• Title of publication: (4-Hydroxyphenyl)methanaminium 2-(4-sulfanylphenyl)acetate
• Authors of publication: Cai, Ying-Jie; Dai, Xi-Bin; Liu, Lian; Li, Jin; Li, Hai-Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2341
• a: 6.545 ± 0.005 Å
• b: 14.792 ± 0.012 Å
• c: 14.868 ± 0.011 Å
• α: 90°
• β: 104.78 ± 0.04°
• γ: 90°
• Cell volume: 1391.8 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes