Information card for entry 2223077

Structure parameters

• Chemical name: 2-(2-Furylmethylaminomethyl)-4-sulfanylphenol
• Formula: C12 H13 N O2 S
• Calculated formula: C12 H13 N O2 S
• SMILES: c1ccc(CNCc2cc(ccc2O)S)o1
• Title of publication: 2-(2-Furylmethylaminomethyl)-4-sulfanylphenol
• Authors of publication: Chen, Wu; Liu, Lian; Xu, Di; Zeng, Qing-Fu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2204
• a: 5.5778 ± 0.0012 Å
• b: 13.589 ± 0.003 Å
• c: 14.943 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1132.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0742
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1662
• 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: Yes