Information card for entry 4026384

Structure parameters

• Formula: C23 H21 N4 O3
• Calculated formula: C23 H21 N4 O3
• SMILES: c1(=O)c(cc2c(cccc2)o1)n1cc(c2cc3c(cc2)C(C)(C)[N](C3(C)C)=O)nn1
• Title of publication: Generation of Profluorescent Isoindoline Nitroxides Using Click Chemistry
• Authors of publication: Jason C. Morris; John C. McMurtrie; Steven E. Bottle; Kathryn E. Fairfull-Smith
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 4964 - 4972
• a: 5.8079 ± 0.0002 Å
• b: 12.9919 ± 0.0011 Å
• c: 14.7368 ± 0.0009 Å
• α: 112.916 ± 0.007°
• β: 99.112 ± 0.004°
• γ: 95.001 ± 0.005°
• Cell volume: 997.65 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No