Information card for entry 4035356

Structure parameters

• Formula: C33 H29 N O4 S
• Calculated formula: C33 H29 N O4 S
• SMILES: S(=O)(=O)(N(c1c(c(OC(=O)Cc2ccccc2)cc2c1cccc2)C)Cc1ccccc1)c1ccc(cc1)C
• Title of publication: Lewis Acids Catalyzed Annulations of Ynamides with Acyl Chlorides for Constructing 4-Amino-2-naphthol Derivatives and 3-Aminocyclobutenones.
• Authors of publication: Peng, Cheng; Zhang, Jingyi; Xue, Jian; Li, Siqi; Wang, Xiao-Na; Chang, Junbiao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 9256 - 9266
• a: 15.4446 ± 0.0006 Å
• b: 9.1154 ± 0.0003 Å
• c: 19.6449 ± 0.0007 Å
• α: 90°
• β: 100.925 ± 0.002°
• γ: 90°
• Cell volume: 2715.56 ± 0.17 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0684
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.442
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No