Information card for entry 7129025

Structure parameters

• Formula: C23 H19 N O
• Calculated formula: C23 H19 N O
• SMILES: n1(c(=O)c2ccccc2c(c1CC)c1ccccc1)c1ccccc1
• Title of publication: Construction of an isoquinolinone framework from carboxylic-ester-directed umpolung ring opening of methylenecyclopropanes.
• Authors of publication: Wei, Hao-Zhao; Wei, Yin; Shi, Min
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 85
• Pages of publication: 11201 - 11204
• a: 21.3009 ± 0.0005 Å
• b: 21.3009 ± 0.0005 Å
• c: 7.7405 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3512.08 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0845
• 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