Information card for entry 7117759

Structure parameters

• Formula: C30 H23 Br N2 O S
• Calculated formula: C30 H23 Br N2 O S
• SMILES: Brc1ccc([C@@H]2N(/C(S/C2=C\c2ccccc2)=N/C(=O)c2ccccc2)c2ccc(cc2)C)cc1
• Title of publication: An asymmetric alkynylation/hydrothiolation cascade: an enantioselective synthesis of thiazolidine-2-imines from imines, acetylenes and isothiocyanates
• Authors of publication: Alok Ranjan; Anupam Mandal; Swapnil G. Yerande; Dattatraya H. Dethe
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14215
• a: 9.724 ± 0.005 Å
• b: 11.581 ± 0.005 Å
• c: 11.774 ± 0.005 Å
• α: 75.443 ± 0.005°
• β: 87.986 ± 0.005°
• γ: 89.04 ± 0.005°
• Cell volume: 1282.5 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1707
• Residual factor for significantly intense reflections: 0.0884
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No