Crystallography Open Database

Information card for entry 1569086

Preview

Coordinates	1569086.cif
Original IUCr paper	HTML

Structure parameters

Common name	<i>N</i>-Methylserotonin hydrogen oxalate
Chemical name	[2-(5-Hydroxy-1<i>H</i>-indol-3-yl)ethyl](methyl)azanium hydrogen oxalate
Formula	C13 H16 N2 O5
Calculated formula	C13 H16 N2 O5
SMILES	Oc1ccc2[nH]cc(c2c1)CC[NH2+]C.C(=O)(C(=O)O)[O-]
Title of publication	N-Methylserotonin hydrogen oxalate
Authors of publication	Naeem, Marilyn; Anas, Nicholas A.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.
Journal of publication	IUCrData
Year of publication	2023
Journal volume	8
Journal issue	5
Pages of publication	x230378
a	5.7044 ± 0.0004 Å
b	9.9485 ± 0.0007 Å
c	11.7687 ± 0.0007 Å
α	90°
β	90.321 ± 0.002°
γ	90°
Cell volume	667.87 ± 0.08 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300.15 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0764
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1569086.cif
283560	2023-05-06	cif/ Adding structures of 1569086 via cif-deposit CGI script.	1569086.cif