Information card for entry 1518136

Structure parameters

• Formula: C24 H28 N2 S
• Calculated formula: C24 H28 N2 S
• SMILES: S=C1N(C(CC(C)C)=C(N1C1CC1)Cc1ccccc1)Cc1ccccc1
• Title of publication: Base-Mediated Hydroamination of Propargylamine: A Regioselective Intramolecular 5-exo-dig Cycloisomerization en Route to Imidazole-2-thione.
• Authors of publication: Ranjan, Alok; Yerande, Ragini; Wakchaure, Prasad B.; Yerande, Swapnil G.; Dethe, Dattatraya H.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 5788 - 5791
• a: 12.094 ± 0.005 Å
• b: 10.536 ± 0.004 Å
• c: 16.197 ± 0.006 Å
• α: 90°
• β: 93.045 ± 0.007°
• γ: 90°
• Cell volume: 2060.9 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0761
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No