Crystallography Open Database

Information card for entry 2238796

Preview

Structure parameters

Chemical name	Propyl 2-(1<i>H</i>-indol-3-yl)acetate
Formula	C13 H15 N O2
Calculated formula	C13 H15 N O2
SMILES	[nH]1cc(CC(=O)OCCC)c2c1cccc2
Title of publication	Propyl 2-(1<i>H</i>-indol-3-yl)acetate
Authors of publication	Tang, Guo-Min; Xu, Wei
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1686
a	7.823 ± 0.0016 Å
b	8.174 ± 0.0016 Å
c	18.994 ± 0.004 Å
α	90°
β	97.18 ± 0.03°
γ	90°
Cell volume	1205.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0973
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1544
Weighted residual factors for all reflections included in the refinement	0.1826
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238796.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238796.cif
91213	2013-12-09	cif/ Adding structures of 2238796 via cif-deposit CGI script.	2238796.cif