Information card for entry 4029717

Structure parameters

• Formula: C31 H36 Cl N3 O2 S
• Calculated formula: C31 H36 Cl N3 O2 S
• SMILES: S(=O)(c1ccc(C)cc1)N[C@@H]([C@H](/N=C(\c1ccccc1)c1ccccc1)C(=O)N1CCCCC1)C(Cl)(C)C
• Title of publication: Asymmetric synthesis of γ-chloro-α,β-diamino- and β,γ-aziridino-α-aminoacylpyrrolidines and -piperidines via stereoselective Mannich-type additions of N-(diphenylmethylene)glycinamides across α-chloro-N-sulfinylimines.
• Authors of publication: Callebaut, Gert; Mangelinckx, Sven; Van der Veken, Pieter; Törnroos, Karl W; Augustyns, Koen; De Kimpe, Norbert
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2012
• Journal volume: 8
• Pages of publication: 2124 - 2131
• a: 10.4511 ± 0.0007 Å
• b: 9.1426 ± 0.0006 Å
• c: 16.1139 ± 0.0011 Å
• α: 90°
• β: 105.858 ± 0.001°
• γ: 90°
• Cell volume: 1481.09 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No