Crystallography Open Database

Information card for entry 4517833

Preview

Coordinates	4517833.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H21 I N2 O2
Calculated formula	C15 H21 I N2 O2
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	7.8459 ± 0.0009 Å
b	9.8098 ± 0.0012 Å
c	11.0823 ± 0.0012 Å
α	90°
β	101.069 ± 0.003°
γ	90°
Cell volume	837.1 ± 0.17 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299.05 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0396
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0548
Weighted residual factors for all reflections included in the refinement	0.0583
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	4517833.cif
253694	2020-07-04	cif/ Adding structures of 4517833 via cif-deposit CGI script.	4517833.cif