Information card for entry 1555369

Structure parameters

• Formula: C42 H46 N4 O5
• Calculated formula: C42 H46 N4 O5
• SMILES: OCC.O=C1C2C3(Nc4c(C=2Nc2c1cccc2)cccc4)CCC1(Nc2c(C4Nc5ccccc5C(=O)C1=4)cccc2)CC3.OCC.OCC
• Title of publication: Dibenzonaphthyridinones: Heterocycle-to-Heterocycle Synthetic Strategies and Photophysical Studies.
• Authors of publication: Palazzo, Teresa A.; Patra, Digambara; Yang, Joung S.; El Khoury, Elsy; Appleton, Mackenzie G.; Haddadin, Makhluf J.; Tantillo, Dean J.; Kurth, Mark J.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 23
• Pages of publication: 5732 - 5735
• a: 21.8506 ± 0.0005 Å
• b: 6.802 ± 0.0001 Å
• c: 25.1773 ± 0.0005 Å
• α: 90°
• β: 113.248 ± 0.001°
• γ: 90°
• Cell volume: 3438.21 ± 0.12 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90.15 K
• Number of distinct elements: 4
• 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: 0.0663
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No