Information card for entry 7150256

Structure parameters

• Formula: C12 H14 N2 O S
• Calculated formula: C12 H14 N2 O S
• SMILES: S1c2ccccc2CN2C(=O)NC(C12)(C)C
• Title of publication: Acid-catalysed formation of tricyclic N,S-acetals in imidazolinone series based on the use of the unprecedented N-acyliminium ion cascade reaction involving transposition, heterocyclisation and pi-cyclisation.
• Authors of publication: Pesquet, Anthony; Daïch, Adam; Decroix, Bernard; Van Hijfte, Luc
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 21
• Pages of publication: 3937 - 3947
• a: 7.569 ± 0.004 Å
• b: 18.652 ± 0.002 Å
• c: 8.388 ± 0.002 Å
• α: 90°
• β: 103.69 ± 0.03°
• γ: 90°
• Cell volume: 1150.6 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No