Information card for entry 7250173

Structure parameters

• Formula: C21 H15 N O
• Calculated formula: C21 H15 N O
• Title of publication: Brønsted acid-catalyzed two-component tandem condensation and cycloisomerization to 6(2H)-isoquinolinones
• Authors of publication: Yang, Fang; Wang, Lin-Lin; Liu, Yu-Hua; Wu, Ke-Xin; Chen, Zi-Sheng; Ji, Kegong
• Journal of publication: RSC Advances
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 8913 - 8917
• a: 12.5288 ± 0.0005 Å
• b: 14.6591 ± 0.0005 Å
• c: 16.0719 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2951.78 ± 0.19 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No