Information card for entry 7218171

Structure parameters

• Formula: C28 H22 N2 O3 S
• Calculated formula: C28 H22 N2 O3 S
• SMILES: c1(=O)c2ccccc2c(c(c2ccccc2)[nH]1)N(c1ccccc1)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Rh(III)-catalyzed annulation of N-methoxybenzamides with ynesulfonamides at room temperature: a practical and efficient route to 4-aminoisoquinolone derivatives
• Authors of publication: Tan, Guangying; Huang, Xiaolei; Wu, Qian; Zhang, Luo-Qiang; You, Jingsong
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 11.8493 ± 0.0006 Å
• b: 11.0311 ± 0.0005 Å
• c: 18.2794 ± 0.0007 Å
• α: 90°
• β: 104.175 ± 0.005°
• γ: 90°
• Cell volume: 2316.57 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No