Crystallography Open Database

Information card for entry 1557817

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Structure parameters

Common name	<i>N</i>,<i>N</i>-Diallyl-5-methoxytryptamine
Chemical name	<i>N</i>-[2-(5-Methoxy-1<i>H</i>-indol-3-yl)ethyl]-<i>N</i>-(prop-2-en-1-yl)prop-2-en-1-amine
Formula	C17 H22 N2 O
Calculated formula	C17 H22 N2 O
SMILES	O(c1ccc2[nH]cc(c2c1)CCN(CC=C)CC=C)C
Title of publication	5-MeO-DALT: the freebase of N,N-diallyl-5-methoxytryptamine
Authors of publication	Chadeayne, Andrew R.; Pham, Duyen N. K.; Golen, James A.; Manke, David R.
Journal of publication	IUCrData
Year of publication	2020
Journal volume	5
Journal issue	4
a	6.1444 ± 0.0006 Å
b	12.8514 ± 0.0013 Å
c	19.3315 ± 0.0019 Å
α	90°
β	91.626 ± 0.003°
γ	90°
Cell volume	1525.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.0598
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
250923 (current)	2020-04-18	cif/ hkl/ Adding structures of 1557817 via cif-deposit CGI script.	1557817.cif 1557817.hkl