Information card for entry 2238307

Structure parameters

• Chemical name: <i>rac</i>-1-(5-Bromo-2-hydroxyphenyl)-1-oxopropan-2-yl morpholine-4-carbodithioate
• Formula: C14 H16 Br N O3 S2
• Calculated formula: C14 H16 Br N O3 S2
• SMILES: N1(C(=S)SC(C(=O)c2c(O)ccc(Br)c2)C)CCOCC1
• Title of publication: <i>rac</i>-1-(5-Bromo-2-hydroxyphenyl)-1-oxopropan-2-yl morpholine-4-carbodithioate
• Authors of publication: Sarbu, Laura 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: o1169
• a: 11.182 ± 0.002 Å
• b: 19.66 ± 0.004 Å
• c: 7.4593 ± 0.0015 Å
• α: 90°
• β: 105.44 ± 0.03°
• γ: 90°
• Cell volume: 1580.7 ± 0.6 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: 0.0521
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes