Information card for entry 4024756

Structure parameters

• Chemical name: 1-phenyl-3H-dibenzo[de,h]isoquinolin-3,7(2H)-dione
• Formula: C22 H13 N O2
• Calculated formula: C22 H13 N O2
• SMILES: O=c1[nH]c(c2c3c1cccc3C(=O)c1ccccc21)c1ccccc1
• Title of publication: An Unexpected Rearrangement That Disassembles Alkyne Moiety Through Formal Nitrogen Atom Insertion between Two Acetylenic Carbons and Related Cascade Transformations: New Approach toSampangineDerivatives and Polycyclic Aromatic Amides
• Authors of publication: Sergei F. Vasilevsky; Denis S. Baranov; Victor I. Mamatyuk; Yury V. Gatilov; Igor V. Alabugin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 6143 - 6150
• a: 11.5227 ± 0.0015 Å
• b: 14.0439 ± 0.0016 Å
• c: 11.1407 ± 0.0014 Å
• α: 90°
• β: 118.808 ± 0.009°
• γ: 90°
• Cell volume: 1579.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0962
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No