Crystallography Open Database

Information card for entry 2023124

2023123 << 2023124 >> 2023125

Preview

Coordinates	2023124.cif
Original IUCr paper	HTML

Structure parameters

Common name	4-Hydroxy-<i>N</i>,<i>N</i>-dimethyltryptamine
Chemical name	3-[2-(Dimethylamino)ethyl]-1<i>H</i>-indol-4-ol
Formula	C12 H16 N2 O
Calculated formula	C12 H16 N2 O
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	9.5331 ± 0.0007 Å
b	8.9358 ± 0.0003 Å
c	14.0279 ± 0.0007 Å
α	90°
β	107.49 ± 0.007°
γ	90°
Cell volume	1139.73 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0785
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.2089
Weighted residual factors for all reflections included in the refinement	0.2207
Goodness-of-fit parameter for all reflections included in the refinement	1.132
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
291856 (current)	2024-05-15	cif/ Adding structures of 2023124, 2023125, 2023126 via cif-deposit CGI script.	2023124.cif