Information card for entry 7229579

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: 8.0999 ± 0.001 Å
• b: 10.997 ± 0.0013 Å
• c: 11.7661 ± 0.0014 Å
• α: 113.084 ± 0.002°
• β: 106.754 ± 0.002°
• γ: 97.855 ± 0.002°
• Cell volume: 885.35 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0412
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No