Information card for entry 4032580

Structure parameters

• Formula: C30 H22 Cl N O4 S
• Calculated formula: C30 H22 Cl N O4 S
• SMILES: S(=O)(=O)(N1C(=O)C2(C(=C(C3(C2)C=CC(=O)C=C3)c2ccc(Cl)cc2)c2c1cccc2)C)c1ccccc1
• Title of publication: Radical Deaminative ipso-Cyclization of 4-Methoxyanilines with 1,7-Enynes for Accessing Spirocyclohexadienone-Containing Cyclopenta[c]quinolin-4-ones.
• Authors of publication: Li, Jie; Zhang, Wen-Wen; Wei, Xiao-Jing; Liu, Feng; Hao, Wen-Juan; Wang, Shu-Liang; Li, Guigen; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 13
• Pages of publication: 6621 - 6628
• a: 8.5801 ± 0.0007 Å
• b: 10.7907 ± 0.0009 Å
• c: 27.2 ± 0.003 Å
• α: 90°
• β: 93.515 ± 0.001°
• γ: 90°
• Cell volume: 2513.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.26
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No