Information card for entry 2208717

Structure parameters

• Chemical name: 3-Hydroxy-N,N-dimethyl-3-(2-thienyl)propanamine
• Formula: C9 H15 N O S
• Calculated formula: C9 H15 N O S
• SMILES: s1cccc1C(O)CCN(C)C
• Title of publication: 3-Hydroxy-<i>N</i>,<i>N</i>-dimethyl-3-(2-thienyl)propanamine
• Authors of publication: Tao, Min-Li; Li, Ai-Jun; Wang, Jian; Ma,Jing; Liu, Dong-Zhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1289 - o1290
• a: 6.067 ± 0.0013 Å
• b: 7.6467 ± 0.0017 Å
• c: 11.678 ± 0.003 Å
• α: 96.004 ± 0.004°
• β: 104.036 ± 0.003°
• γ: 105.835 ± 0.003°
• Cell volume: 497.1 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes