Information card for entry 4032987

Structure parameters

• Formula: C23 H27 N O3 S
• Calculated formula: C23 H27 N O3 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N1C(=O)C(c2ccccc2C)C2(CCCCC2)C1
• 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: 9.3182 ± 0.0004 Å
• b: 9.6671 ± 0.0005 Å
• c: 13.948 ± 0.0007 Å
• α: 71.774 ± 0.003°
• β: 71.026 ± 0.003°
• γ: 61.633 ± 0.003°
• Cell volume: 1026.41 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0439
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No