Information card for entry 4032992

Structure parameters

• Formula: C22 H22 Cl N O3 S
• Calculated formula: C22 H22 Cl N O3 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N1CC2=CCCC[C@@H]2[C@@H](c2ccc(cc2)Cl)C1=O.c1(ccc(C)cc1)S(=O)(=O)N1CC2=CCCC[C@H]2[C@H](c2ccc(cc2)Cl)C1=O
• Title of publication: Synthesis of Spirolactams and Fused Bicyclic Lactams via Acid-Promoted Cyclolactamization of (Ethynyl(tosyl)amino)methyl-Tethered Cyclohex-2-enols.
• Authors of publication: Tung, Po-Ting; Zhong, Chang-Zhi; Chien, Tzu-Chiang; Yeh, Ming-Chang P
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 21
• Pages of publication: 11543 - 11557
• a: 13.0445 ± 0.0006 Å
• b: 7.8561 ± 0.0004 Å
• c: 20.2474 ± 0.0012 Å
• α: 90°
• β: 107.757 ± 0.002°
• γ: 90°
• Cell volume: 1976.08 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No