Information card for entry 7229577

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
• SMILES: ClC1=C(Sc2ccc(cc2)C)C(O)N(C1=O)Cc1ccc(cc1)C
• 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: 8.2099 ± 0.0016 Å
• b: 11.009 ± 0.002 Å
• c: 11.794 ± 0.002 Å
• α: 112.878 ± 0.002°
• β: 106.277 ± 0.002°
• γ: 97.836 ± 0.002°
• Cell volume: 905.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No