Information card for entry 1515477

Structure parameters

• Common name: MJC-4-153-M
• Chemical name: toste38
• Formula: C30 H25 Cl N2 O4 S
• Calculated formula: C30 H25 Cl N2 O4 S
• SMILES: COc1ccc(cc1Cl)N1/C(=N/S(=O)(=O)c2ccc(cc2)C)OC(=C\c2ccccc2)/C1c1ccccc1
• Title of publication: Enantioselective synthesis of cyclic carbamimidates via a three-component reaction of imines, terminal alkynes, and p-toluenesulfonylisocyanate using a monophosphine gold(I) catalyst().
• Authors of publication: Campbell, Matthew J.; Toste, F. Dean
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 7
• Pages of publication: 1369 - 1378
• a: 11.8193 ± 0.0005 Å
• b: 11.4475 ± 0.0005 Å
• c: 19.9444 ± 0.0008 Å
• α: 90°
• β: 97.77 ± 0.003°
• γ: 90°
• Cell volume: 2673.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0599
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No