Information card for entry 7158492

Structure parameters

• Formula: C23 H22 N4 O2
• Calculated formula: C23 H22 N4 O2
• SMILES: c1cccc2c1C(=O)NC1(C(=C(C)C(=O)N1CCc1c[nH]c3c1cccc3)C)N2
• Title of publication: Progress toward a biomimetic synthesis of pegaharmaline A.
• Authors of publication: Liyu, Jessica; Kim, Shi-Wei; Söhnel, Tilo; Sperry, Jonathan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 6
• Pages of publication: 1275 - 1283
• a: 12.0831 ± 0.0002 Å
• b: 9.0813 ± 0.0002 Å
• c: 18.423 ± 0.0003 Å
• α: 90°
• β: 102.333 ± 0.002°
• γ: 90°
• Cell volume: 1974.91 ± 0.06 ų
• Cell temperature: 109 ± 2 K
• Ambient diffraction temperature: 109 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No