Crystallography Open Database

Information card for entry 4517834

Preview

Coordinates	4517834.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H19 I N2 O
Calculated formula	C13 H19 I N2 O
Title of publication	Active Metabolite of Aeruginascin (4-Hydroxy-<i>N</i>,<i>N</i>,<i>N</i>-trimethyltryptamine): Synthesis, Structure, and Serotonergic Binding Affinity.
Authors of publication	Chadeayne, Andrew R.; Pham, Duyen N. K.; Reid, Brian G.; Golen, James A.; Manke, David R.
Journal of publication	ACS omega
Year of publication	2020
Journal volume	5
Journal issue	27
Pages of publication	16940 - 16943
a	11.3057 ± 0.0009 Å
b	11.237 ± 0.001 Å
c	12.7785 ± 0.001 Å
α	90°
β	113.087 ± 0.002°
γ	90°
Cell volume	1493.4 ± 0.2 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
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	0.0574
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
254767 (current)	2020-08-04	cif/ Updating files of 4517833, 4517834 Original log message: Adding full bibliography for 4517833--4517834.cif.	4517834.cif
253695	2020-07-04	cif/ Adding structures of 4517834 via cif-deposit CGI script.	4517834.cif