Information card for entry 2001238

Structure parameters

• Chemical name: 2-(N-acetyl)imino-3-isopropyl-5-methyl-4-phenyl-4-thiazoline
• Formula: C15 H18 N2 O S
• Calculated formula: C15 H18 N2 O S
• SMILES: CC(=O)/N=c1\sc(c(n1C(C)C)c1ccccc1)C
• Title of publication: X-ray crystallographic analysis of 2-acetylimino-3-isopropyl-5-methyl-4-phenyl-2,3-dihydro-1,3-thiazole
• Authors of publication: Declercq, J.-P.; De Kimpe, N.; Boelens, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 11
• Pages of publication: 1978 - 1980
• a: 13.454 ± 0.001 Å
• b: 7.317 ± 0.001 Å
• c: 15.181 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1494.5 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.072
• Goodness-of-fit parameter for significantly intense reflections: 0.75
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CopperKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No