Information card for entry 4032989

Structure parameters

• Formula: C22 H24 Cl N O3 S
• Calculated formula: C22 H24 Cl N O3 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N1C(=O)C(c2ccc(cc2)Cl)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: 10.3792 ± 0.0008 Å
• b: 21.1918 ± 0.0016 Å
• c: 10.5653 ± 0.0008 Å
• α: 90°
• β: 116.235 ± 0.002°
• γ: 90°
• Cell volume: 2084.5 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No