Information card for entry 4036892

Structure parameters

• Formula: C17 H13 N O
• Calculated formula: C17 H13 N O
• SMILES: O=C1N[C@@H]2[C@@H](C=Cc3c2cccc3)c2c1cccc2.O=C1N[C@H]2[C@H](C=Cc3c2cccc3)c2c1cccc2
• Title of publication: Indium-Mediated Intramolecular Reaction of N-(2-Iodobenzoyl)azabenzonorbornadienes: A General Access to Dihydrobenzo[c]phenanthridinones.
• Authors of publication: Liu, Yang; Lei, Kang; Liu, Na; Sun, Dong-Wei; Hua, Xue-Wen; Li, Ya-Juan; Xu, Xiao-Hua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 13
• Pages of publication: 5495 - 5503
• a: 7.96672 ± 0.00009 Å
• b: 17.5832 ± 0.0002 Å
• c: 9.10756 ± 0.00011 Å
• α: 90°
• β: 90.6275 ± 0.001°
• γ: 90°
• Cell volume: 1275.71 ± 0.03 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0383
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No