Information card for entry 4110090

Structure parameters

• Chemical name: (4aS)-(E)-2-(4a-methyl-3,4,4a,5,6,7,8,9-octahydrobenzo[7]annulen-2- ylidene)hydrazinecarbothioamide
• Formula: C13 H21 N3 S
• Calculated formula: C13 H21 N3 S
• SMILES: C1=C2[C@](CC/C1=N\NC(=S)N)(CCCCC2)C
• Title of publication: Highly Enantioselective [2+2]-Cycloaddition Reactions Catalyzed by a Chiral Aluminum Bromide Complex
• Authors of publication: Eda Canales; E. J. Corey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12686 - 12687
• a: 8.3944 ± 0.0002 Å
• b: 8.0872 ± 0.0001 Å
• c: 10.3921 ± 0.0002 Å
• α: 90°
• β: 90.616 ± 0.001°
• γ: 90°
• Cell volume: 705.45 ± 0.02 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No