Information card for entry 4033756

Structure parameters

• Formula: C32 H39 B F2 N4 O3
• Calculated formula: C32 H39 B F2 N4 O3
• SMILES: F[B]1(F)[n]2c(c3c(c2=Cc2n1c(c(c2C)C(=O)OCC)C)ccn(c3=O)CCCC)/C=C/N(C)C.Cc1ccccc1
• Title of publication: Flexible BODIPY Platform That Offers an Unexpected Regioselective Heterocyclization Reaction toward Preparation of 2-Pyridone[ a]-Fused BODIPYs.
• Authors of publication: Didukh, Natalia O.; Yakubovskyi, Viktor P.; Zatsikha, Yuriy V.; Rohde, Gregory T.; Nemykin, Victor N.; Kovtun, Yuriy P.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 4
• Pages of publication: 2133 - 2147
• a: 15.103 ± 0.0005 Å
• b: 12.2789 ± 0.0003 Å
• c: 16.4063 ± 0.0012 Å
• α: 90°
• β: 95.27 ± 0.007°
• γ: 90°
• Cell volume: 3029.7 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.2199
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.2034
• Weighted residual factors for all reflections included in the refinement: 0.2937
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No