Crystallography Open Database

Information card for entry 2243509

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Structure parameters

Common name	<i>N</i>-Allyl-<i>N</i>,<i>N</i>-dimethyltryptammonium iodide
Chemical name	2-(1<i>H</i>-Indol-3-yl)-<i>N</i>,<i>N</i>-dimethyl-<i>N</i>-(prop-2-en-1-yl)azanium iodide
Formula	C7.5 H10.5 I0.5 N
Calculated formula	C7.5 H10.5 I0.5 N
Title of publication	Quaternary tryptammonium salts: <i>N</i>,<i>N</i>-dimethyl-<i>N</i>-<i>n</i>-propyltryptammonium (DMPT) iodide and <i>N</i>-allyl-<i>N</i>,<i>N</i>-dimethyltryptammonium (DMALT) iodide
Authors of publication	Chadeayne, Andrew R.; Pham, Duyen N. K.; Golen, James A.; Manke, David R.
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	8
Pages of publication	1357 - 1360
a	7.3471 ± 0.0008 Å
b	9.9672 ± 0.0009 Å
c	10.9499 ± 0.0011 Å
α	90°
β	94.671 ± 0.003°
γ	90°
Cell volume	799.2 ± 0.14 Å³
Cell temperature	303.22 K
Ambient diffraction temperature	303.22 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0287
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0707
Goodness-of-fit parameter for all reflections included in the refinement	1.133
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2243509.cif 2243509.hkl
254582	2020-07-25	cif/ hkl/ Adding structures of 2243508, 2243509 via cif-deposit CGI script.	2243509.cif 2243509.hkl