Information card for entry 1549716

Structure parameters

• Formula: C13 H18 N2 S
• Calculated formula: C13 H18 N2 S
• SMILES: S(CCC)[C@H](Cc1[nH]c2ccccc2n1)C
• Title of publication: Bifunctional iminophosphorane catalysed enantioselective sulfa-Michael addition of alkyl thiols to alkenyl benzimidazoles.
• Authors of publication: Formica, Michele; Sorin, Geoffroy; Farley, Alistair J. M.; Díaz, Jesús; Paton, Robert S.; Dixon, Darren J.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 34
• Pages of publication: 6969 - 6974
• a: 20.7206 ± 0.0004 Å
• b: 9.8606 ± 0.0002 Å
• c: 6.3486 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1297.13 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections: 0.1075
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9904
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No