Information card for entry 1518134

Structure parameters

• Formula: C28 H27 Cl N2 S
• Calculated formula: C28 H27 Cl N2 S
• SMILES: c1(ccccc1)CN1C(=S)N(c2ccc(cc2)Cl)C(=C\c2ccccc2)/C21CCCCC2
• 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: 21.221 ± 0.002 Å
• b: 9.6494 ± 0.0008 Å
• c: 12.1702 ± 0.0011 Å
• α: 90°
• β: 105.393 ± 0.004°
• γ: 90°
• Cell volume: 2402.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No