Information card for entry 2220767

Structure parameters

• Chemical name: (3<i>RS</i>)-<i>S</i>-[1-(3-Chlorophenyl)-2-oxopyrrolidin-3-yl]thiouronium bromide
• Formula: C11 H13 Br Cl N3 O S
• Calculated formula: C11 H13 Br Cl N3 O S
• SMILES: [Br-].S(C1C(=O)N(c2cc(Cl)ccc2)CC1)C(=[NH2+])N
• Title of publication: (3<i>RS</i>)-<i>S</i>-[1-(3-Chlorophenyl)-2-oxopyrrolidin-3-yl]thiouronium 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: o411 - o412
• a: 15.7379 ± 0.0009 Å
• b: 6.425 ± 0.0005 Å
• c: 15.0531 ± 0.0007 Å
• α: 90°
• β: 117.329 ± 0.005°
• γ: 90°
• Cell volume: 1352.22 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0855
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes