Information card for entry 2023125

Structure parameters

• Formula: C12 H16 N2 O
• Calculated formula: C12 H16 N2 O
• SMILES: Oc1c2c(CCN(C)C)c[nH]c2ccc1
• Title of publication: Structural characterization and comparative analysis of polymorphic forms of psilocin (4-hydroxy-N,N-dimethyltryptamine)
• Authors of publication: Zeller, Matthias; Parent, Stephan; Schultheiss, Nate
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 6
• a: 10.4041 ± 0.0004 Å
• b: 8.5286 ± 0.0003 Å
• c: 12.4087 ± 0.0004 Å
• α: 90°
• β: 92.5663 ± 0.0019°
• γ: 90°
• Cell volume: 1099.95 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0652
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No