Information card for entry 2243229

Structure parameters

• Chemical name: 1-[(1<i>R</i>,4<i>S</i>)-1,7,7-Trimethyl-2-oxobicyclo[2.2.1]heptan-3-\ ylidene]hydrazinecarbothioamide‒\ 1-[(1<i>S</i>,4<i>R</i>)-1,7,7-trimethyl-2-oxobicyclo[2.2.1]heptan-3-\ ylidene]hydrazinecarbothioamide (1/1)
• Formula: C11 H17 N3 O S
• Calculated formula: C11 H17 N3 O S
• SMILES: C1(=O)[C@@]2(CC[C@H](/C1=N\NC(=S)N)C2(C)C)C.C1(=O)[C@]2(CC[C@@H](/C1=N\NC(=S)N)C2(C)C)C
• Title of publication: Synthesis, crystal structure and Hirshfeld analysis of a crystalline compound comprising a 1/1 mixture of 1-[(1<i>R</i>,4<i>S</i>)- and 1-[(1<i>S</i>,4<i>R</i>)-1,7,7-trimethyl-2-oxobicyclo[2.2.1]heptan-3-ylidene]hydrazinecarbothioamide
• Authors of publication: Pires, Fabrício Carvalho; Bresolin, Leandro; Gervini, Vanessa Carratu; Tirloni, Bárbara; Bof de Oliveira, Adriano
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 1
• Pages of publication: 115 - 120
• a: 26.637 ± 0.0009 Å
• b: 10.7617 ± 0.0004 Å
• c: 20.2108 ± 0.0007 Å
• α: 90°
• β: 121.932 ± 0.001°
• γ: 90°
• Cell volume: 4916.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes