Information card for entry 7229580

Structure parameters

• Chemical name: rac-3-chloro-5-hydroxy-1-(4-methylbenzyl)-4-[(4-methylphenyl)sulfanyl]-1,5-dihydro-2H-pyrrol-2-one
• Formula: C19 H18 Cl N O2 S
• Calculated formula: C19 H18 Cl N O2 S
• Title of publication: Structural aspects of partial solid solution formation: Two crystalline modifications of chiral derivative of 1,5-dihydro-2H-pyrrol-2-one under consideration
• Authors of publication: Lodochnikova, Olga; Kosolapova, Liliya; Saifina, Alina; Gubaidullin, Aidar Timergalievich; Fayzullin, Robert R.; Ayrat, Khamatgalimov; Litvinov, Igor; Kurbangalieva, Almira
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 8.3442 ± 0.0008 Å
• b: 35.108 ± 0.003 Å
• c: 12.7373 ± 0.0012 Å
• α: 90°
• β: 107.155 ± 0.001°
• γ: 90°
• Cell volume: 3565.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0991
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No