Crystallography Open Database

Information card for entry 1560295

Preview

Structure parameters

Common name	5-Hydroxy-<i>N</i>,<i>N</i>,<i>N</i>-trimethyltryptammonium iodide
Chemical name	[2-(5-Hydroxy-1<i>H</i>-indol-3-yl)ethyl]trimethylazanium iodide
Formula	C13 H19 I N2 O
Calculated formula	C13 H19 I N2 O
SMILES	[I-].Oc1ccc2[nH]cc(c2c1)CC[N+](C)(C)C
Title of publication	Bufotenidinium iodide
Authors of publication	Pham, Duyen N. K.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.
Journal of publication	IUCrData
Year of publication	2021
Journal volume	6
Journal issue	2
Pages of publication	x210123
a	8.9944 ± 0.0004 Å
b	11.325 ± 0.0006 Å
c	14.4042 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1467.23 ± 0.12 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297.15 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0141
Residual factor for significantly intense reflections	0.0132
Weighted residual factors for significantly intense reflections	0.0309
Weighted residual factors for all reflections included in the refinement	0.0317
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
261822 (current)	2021-02-06	cif/ hkl/ Adding structures of 1560295 via cif-deposit CGI script.	1560295.cif 1560295.hkl