Information card for entry 4024776

Structure parameters

• Formula: C19 H19 N O4 S
• Calculated formula: C19 H19 N O4 S
• SMILES: S(=O)(=O)(c1ccccc1)[C@@H]1c2ccccc2[C@@H]2N(C(OC2)(C)C)C1=O.S(=O)(=O)(c1ccccc1)[C@H]1c2ccccc2[C@H]2N(C(OC2)(C)C)C1=O
• Title of publication: Formal Aromatic C-H Insertion for Stereoselective Isoquinolinone Synthesis and Studies on Mechanistic Insights into the C-C Bond Formation
• Authors of publication: Chan Pil Park; Advait Nagle; Cheol Hwan Yoon; Chiliu Chen; Kyung Woon Jung
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 6231 - 6236
• a: 9.4804 ± 0.0007 Å
• b: 15.2981 ± 0.0011 Å
• c: 11.7776 ± 0.0008 Å
• α: 90°
• β: 93.085 ± 0.001°
• γ: 90°
• Cell volume: 1705.7 ± 0.2 ų
• Cell temperature: 135 ± 2 K
• Ambient diffraction temperature: 135 ± 2 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: 0.0381
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No