Information card for entry 7159104

Structure parameters

• Formula: C18 H11 N3 O2
• Calculated formula: C18 H11 N3 O2
• SMILES: O=C1N(C(=O)c2c3c(c4nc5c(n4c12)cccc5)cccc3)C
• Title of publication: Rhodium(III)-catalyzed oxidative annulation of <i>N</i>-arylbenzamidines with maleimides <i>via</i> dual C-H activation.
• Authors of publication: Sankaram, G. Siva; Sahoo, Tanmoy; Sridhar, B.; Subba Reddy, B. V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 8
• Pages of publication: 1719 - 1724
• a: 18.464 ± 0.002 Å
• b: 7.3813 ± 0.0009 Å
• c: 21.18 ± 0.002 Å
• α: 90°
• β: 110.522 ± 0.005°
• γ: 90°
• Cell volume: 2703.4 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0971
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No