Information card for entry 4037399

Structure parameters

• Chemical name: (R,Z)-N-(3-Isopropyl-5-phenylthiazolidin-2-ylidene)aniline
• Formula: C18 H20 N2 S
• Calculated formula: C18 H20 N2 S
• SMILES: c1ccccc1[C@@H]1CN(C(C)C)/C(=N/c2ccccc2)S1
• Title of publication: Enantiospecific Aluminum-Catalyzed (3+2) Cycloaddition of Unactivated Aziridines with Isothiocyanates.
• Authors of publication: Sengoden, Mani; Irie, Ryo; Punniyamurthy, Tharmalingam
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 11508 - 11513
• a: 9.0184 ± 0.0006 Å
• b: 11.6977 ± 0.0008 Å
• c: 15.8224 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1669.18 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1435
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.2266
• Weighted residual factors for all reflections included in the refinement: 0.2662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No