Information card for entry 7158494

Structure parameters

• Formula: C21 H20 N4 O
• Calculated formula: C21 H20 N4 O
• SMILES: c12ccccc1c1c(C(CCc3[nH]c(=O)c4ccccc4n3)NCC1)[nH]2
• 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: 13.5402 ± 0.0003 Å
• b: 7.8769 ± 0.0002 Å
• c: 16.4206 ± 0.0004 Å
• α: 90°
• β: 105.285 ± 0.002°
• γ: 90°
• Cell volume: 1689.38 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0473
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No