Information card for entry 7230568

Structure parameters

• Chemical name: rac-1-benzyl-3-bromo-4-[(4-bromophenyl)sulfanyl]-5-hydroxy-1,5-dihydro-2H-pyrrol-2-one
• Formula: C17 H13 Br2 N O2 S
• Calculated formula: C17 H13 Br2 N O2 S
• Title of publication: “Doubly enantiophobic” behavior during crystallization of racemic 1,5-dihydro-2H-pyrrol-2-one thioether
• Authors of publication: Lodochnikova, Olga A.; Zaripova, Aigul R.; Fayzullin, Robert R.; Samigullina, Aida I.; Vandyukova, Irina I.; Potapova, Lubov N.; Kurbangalieva, Almira R.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 23
• Pages of publication: 3218
• a: 9.071 ± 0.003 Å
• b: 8.725 ± 0.003 Å
• c: 11.441 ± 0.004 Å
• α: 90°
• β: 112.448 ± 0.004°
• γ: 90°
• Cell volume: 836.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No