Information card for entry 7246413

Structure parameters

• Formula: C15 H10 I N O
• Calculated formula: C15 H10 I N O
• SMILES: C1(=C)c2ccccc2C(=O)N1c1ccccc1I
• Title of publication: Copper-catalyzed direct synthesis of 3-methylene-2-arylisoindolin-1-ones with calcium carbide as a surrogate of gaseous acetylene
• Authors of publication: Wu, Jianglong; Ma, Yinfeng; Wang, Yan; Wang, Chenyu; Luo, Hui; Li, Dianjun; Yang, Jinhui
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 9
• Pages of publication: 3425 - 3430
• a: 13.0551 ± 0.0006 Å
• b: 7.4021 ± 0.0003 Å
• c: 13.9932 ± 0.0006 Å
• α: 90°
• β: 101.381 ± 0.002°
• γ: 90°
• Cell volume: 1325.65 ± 0.1 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No