Information card for entry 7158493

Structure parameters

• Formula: C13 H12 N2 O2
• Calculated formula: C13 H12 N2 O2
• SMILES: c12ccccc1c(=O)n1C(C(=C(C)c1n2)C)O
• 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: 15.7052 ± 0.0008 Å
• b: 5.036 ± 0.0002 Å
• c: 13.3544 ± 0.0006 Å
• α: 90°
• β: 90.211 ± 0.004°
• γ: 90°
• Cell volume: 1056.21 ± 0.08 ų
• Cell temperature: 99.9 ± 0.5 K
• Ambient diffraction temperature: 99.9 ± 0.5 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: 0.0565
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No