Information card for entry 1567483

Structure parameters

• Formula: C21 H18 N2 O2
• Calculated formula: C21 H18 N2 O2
• SMILES: O=C(OCC)c1nc2c3c(n(c2c(c1)c1ccccc1)C)cccc3
• Title of publication: Base-Promoted Cascade β-F-Elimination/Electrocyclization/Diels-Alder/Retro-Diels-Alder Reaction: Efficient Access to δ-Carboline Derivatives
• Authors of publication: Sun, Xi-Shang; Diao, Xin-Yu; Dong, Xiu-Qin; Wang, Chun-Jiang
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 8.0404 ± 0.0002 Å
• b: 9.2472 ± 0.0003 Å
• c: 11.6115 ± 0.0004 Å
• α: 85.805 ± 0.002°
• β: 74.493 ± 0.003°
• γ: 77.63 ± 0.002°
• Cell volume: 812.47 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No