Information card for entry 2007177

Structure parameters

• Chemical name: (R)-2-(4-bromophenyl)-2-oxoethyl 2-methoxymethylpyrrolidine-1- dithiocarboxylate
• Formula: C15 H18 Br N O2 S2
• Calculated formula: C15 H18 Br N O2 S2
• SMILES: Brc1ccc(C(=O)CSC(=S)N2[C@H](CCC2)COC)cc1
• Title of publication: (<i>R</i>)- and (<i>S</i>)-2-(4-Bromophenyl)-2-oxoethyl 2-Methoxymethylpyrrolidine-1-dithiocarboxylate
• Authors of publication: Biedermann, Matthias; Hartung, Helmut; Dölling, Wolfgang; Verjus, Pierre
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 507 - 509
• a: 9.7824 ± 0.0007 Å
• b: 10.583 ± 0.001 Å
• c: 16.344 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1692 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.125
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections: 0.1326
• Weighted residual factors for significantly intense reflections: 0.0941
• Goodness-of-fit parameter for all reflections: 1.242
• Goodness-of-fit parameter for significantly intense reflections: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No