Information card for entry 4023193

Structure parameters

• Formula: C19 H18 N2 O2 S
• Calculated formula: C19 H18 N2 O2 S
• SMILES: S1CC(N2c3c(OCCCOc4c(N=C12)cccc4)cccc3)C
• Title of publication: Atropisomerism in the 2-Arylimino-N-(2-hydroxyphenyl)thiazoline Series: Influence of Hydrogen Bonding on the Racemization Process
• Authors of publication: Christian Roussel; Nicolas Vanthuyne; Mohamed Bouchekara; Ayada Djafri; José Elguero; Ibon Alkorta
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 403 - 411
• a: 9.617 ± 0.0006 Å
• b: 7.29 ± 0.0002 Å
• c: 23.937 ± 0.001 Å
• α: 90°
• β: 93.455 ± 0.002°
• γ: 90°
• Cell volume: 1675.1 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No