Crystallography Open Database

Information card for entry 8104990

Preview

Coordinates	8104990.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N2 O4
Calculated formula	C20 H22 N2 O4
SMILES	O=C(c1ccc(OCC(=O)[O-])cc1)C.[nH]1cc(CC[NH3+])c2c1cccc2
Title of publication	Crystal structure of 2-(1H-indol-3-yl)ethan-1-aminium 2-(4-acetylphenoxy)acetate, C20H22N2O4
Authors of publication	Yi-Min, Feng; Xi-Shi, Tai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	1
Pages of publication	165 - 167
a	18.1092 ± 0.0012 Å
b	8.4026 ± 0.0006 Å
c	11.6983 ± 0.0008 Å
α	90°
β	92.582 ± 0.007°
γ	90°
Cell volume	1778.3 ± 0.2 Å³
Cell temperature	200 ± 0.1 K
Ambient diffraction temperature	200 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0617
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
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
274203 (current)	2022-04-01	cif/ Adding structures of 8104990 via cif-deposit CGI script.	8104990.cif