Information card for entry 4035357

Structure parameters

• Formula: C25 H23 N O3 S
• Calculated formula: C25 H23 N O3 S
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C1=C(C(=O)[C@@H]1c1ccccc1)C)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: 6.1623 ± 0.0002 Å
• b: 15.6222 ± 0.0007 Å
• c: 21.7282 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2091.75 ± 0.15 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 0.733
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No