Information card for entry 2220768

Structure parameters

• Chemical name: (3<i>RS</i>)-<i>S</i>-[1-(3-Chlorophenyl)-2-oxopyrrolidin-3-yl]- <i>N</i>,<i>N</i>'-dimethylthiouronium bromide
• Formula: C13 H17 Br Cl N3 O S
• Calculated formula: C13 H17 Br Cl N3 O S
• SMILES: [Br-].S(C(=[NH+]C)NC)C1C(=O)N(CC1)c1cc(Cl)ccc1
• Title of publication: (3<i>RS</i>)-<i>S</i>-[1-(3-Chlorophenyl)-2-oxopyrrolidin-3-yl]-<i>N</i>,<i>N</i>'-dimethylthiouronium bromide
• Authors of publication: Hanusek, Jiří; Sedlák, Miloš; Drabina, Pavel; Ružička, Aleš
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o413
• a: 14.9409 ± 0.0009 Å
• b: 7.705 ± 0.0005 Å
• c: 13.9141 ± 0.0015 Å
• α: 90°
• β: 100.758 ± 0.007°
• γ: 90°
• Cell volume: 1573.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0731
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes