Information card for entry 2023126

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: 10.6228 ± 0.0005 Å
• b: 8.4984 ± 0.0004 Å
• c: 12.5073 ± 0.0005 Å
• α: 90°
• β: 90.807 ± 0.002°
• γ: 90°
• Cell volume: 1129.01 ± 0.09 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0971
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No