Information card for entry 1518135

Structure parameters

• Formula: C29 H38 N2 O
• Calculated formula: C29 H38 N2 O
• SMILES: O=C(N(C(C#CCCCCC)C1CCCCC1)Cc1ccccc1)NCc1ccccc1
• 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: 5.394 ± 0.005 Å
• b: 14.787 ± 0.005 Å
• c: 15.397 ± 0.005 Å
• α: 89.647 ± 0.005°
• β: 89.551 ± 0.005°
• γ: 84.285 ± 0.005°
• Cell volume: 1221.9 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No