Information card for entry 2238308

Structure parameters

• Chemical name: 4-Bromo-2-[5-methyl-2-(morpholin-4-yl)-1,3-thiazol-4-yl]phenol
• Formula: C14 H15 Br N2 O2 S
• Calculated formula: C14 H15 Br N2 O2 S
• SMILES: Brc1ccc(c(c1)c1nc(sc1C)N1CCOCC1)O
• Title of publication: 4-Bromo-2-[5-methyl-2-(morpholin-4-yl)-1,3-thiazol-4-yl]phenol
• Authors of publication: Bahrin, Lucian G.; Hrib, Cristian G.; Birsa, Lucian M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1170
• a: 12.026 ± 0.002 Å
• b: 8.3448 ± 0.0017 Å
• c: 14.279 ± 0.003 Å
• α: 90°
• β: 91.98 ± 0.03°
• γ: 90°
• Cell volume: 1432.1 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0497
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes