Information card for entry 4035752

Structure parameters

• Formula: C25 H18 N2 O
• Calculated formula: C25 H18 N2 O
• SMILES: n1c(c2cc(O)c3c(c2)cccc3)c(nc2c1cccc2)c1cc(ccc1)C
• Title of publication: I₂-Mediated Iodobenzannulation of Yne-Allenones toward 1-Naphthols and Their Synthetic Application.
• Authors of publication: Li, Heng; Zhou, Peng; Xie, Feng; Hu, Jian-Qiang; Yang, Shi-Zhao; Wang, You-Jian; Hao, Wen-Juan; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 21
• Pages of publication: 13335 - 13343
• a: 12.5461 ± 0.0011 Å
• b: 8.815 ± 0.0008 Å
• c: 20.0989 ± 0.0017 Å
• α: 90°
• β: 117.602 ± 0.004°
• γ: 90°
• Cell volume: 1969.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1831
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No