Information card for entry 7133900

Structure parameters

• Chemical name: rac-(3aR,9bR)-3a-hydroxy-3-phenyl-3a,4,5,9b-tetrahydronaphtho[2,1-d]thiazole-2(3H)-thione
• Formula: C17 H15 N O S2
• Calculated formula: C17 H15 N O S2
• Title of publication: Room Temperature Dithiocarbamation of 2-Tetralones with Elemental Sulfur and Isothiocyanates S8/R-N=C=S: Atom-Efficient Access to 4-Hydroxythiazolidine-2-thiones
• Authors of publication: Nguyen, Le Anh; Ngo, Quoc Anh; Retailleau, Pascal; Nguyen, Thanh Binh
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 7.2278 ± 0.0008 Å
• b: 22.429 ± 0.006 Å
• c: 9.66 ± 0.007 Å
• α: 90°
• β: 98.99 ± 0.03°
• γ: 90°
• Cell volume: 1546.8 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0414
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No