Information card for entry 1576662

Structure parameters

• Chemical name: compound 5
• Formula: C25 H21 N3 O2
• Calculated formula: C25 H21 N3 O2
• Title of publication: <i>L</i>-region-selective annulative π-extension through dearomative activation of polycyclic aromatic hydrocarbons.
• Authors of publication: Nakata, Kanami; Matsuoka, Wataru; Ito, Hideto; Itami, Kenichiro
• Journal of publication: Chemical science
• Year of publication: 2026
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 3998 - 4003
• a: 14.901 ± 0.0014 Å
• b: 10.1314 ± 0.0007 Å
• c: 13.5202 ± 0.0011 Å
• α: 90°
• β: 104.524 ± 0.009°
• γ: 90°
• Cell volume: 1975.9 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1325
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.2126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No