Information card for entry 2201524

Structure parameters

• Chemical name: 2-(N,N-Dimethylaminomethyl)-4-hydroxy-4-phenyl-2-thiazoline
• Formula: C12 H15 Cl N2 O S
• Calculated formula: C12 H15 Cl N2 O S
• SMILES: S1C(=NC(C1)(O)c1ccc(Cl)cc1)CN(C)C
• Title of publication: 2-(<i>N,N</i>-Dimethylaminomethyl)-4-hydroxy-4-(4-chlorophenyl)thiazoline
• Authors of publication: Daniel E. Lynch; Ian McClenaghan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o710 - o711
• a: 6.1186 ± 0.0008 Å
• b: 9.3865 ± 0.0009 Å
• c: 11.977 ± 0.002 Å
• α: 103.473 ± 0.004°
• β: 97.274 ± 0.005°
• γ: 93.32 ± 0.01°
• Cell volume: 660.82 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes