Information card for entry 7227028

Structure parameters

• Common name: spirocompound
• Chemical name: Ethyl 9-benzyl-3-(tert-butyl)-4-oxo-2-thioxo-6-(m-tolyl)-1-thia-3-azaspiro[4.4]non-7-ene-7-car- Boxylate
• Formula: C28 H31 N O3 S2
• Calculated formula: C28 H31 N O3 S2
• SMILES: S1[C@]2([C@H](C(=C[C@H]2Cc2ccccc2)C(=O)OCC)c2cccc(c2)C)C(=O)N(C1=S)C(C)(C)C.S1[C@@]2([C@@H](C(=C[C@@H]2Cc2ccccc2)C(=O)OCC)c2cccc(c2)C)C(=O)N(C1=S)C(C)(C)C
• Title of publication: Diastereoselective Synthesis of Cyclopentene Spiro-rhodanines Containing Three Contiguous Stereocenters via Phosphine-catalyzed [3+2] Cycloaddition or One-pot Sequential [3+2]/[3+2] Cycloaddition
• Authors of publication: Zhang, Jiayong; Zhang, Minxuan; Li, Yuming; Liu, Shuang; Miao, Zhiwei
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.588 ± 0.002 Å
• b: 10.777 ± 0.002 Å
• c: 12.326 ± 0.003 Å
• α: 76.88 ± 0.03°
• β: 77.78 ± 0.03°
• γ: 72.35 ± 0.03°
• Cell volume: 1289.7 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No