Crystallography Open Database

Information card for entry 7157721

Preview

Coordinates	7157721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 N O2
Calculated formula	C14 H11 N O2
SMILES	O=C1c2n(c(C(=O)c3ccccc3)cc2)CC1
Title of publication	FeCl<sub>3</sub>-catalyzed oxidative decarboxylation of aryl/heteroaryl acetic acids: preparation of selected API impurities.
Authors of publication	Gangadurai, Chinnakuzhanthai; Illa, Giri Teja; Reddy, D. Srinivasa
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	41
Pages of publication	8459 - 8466
a	10.114 ± 0.0005 Å
b	10.3178 ± 0.0005 Å
c	10.5034 ± 0.0005 Å
α	90°
β	102.09 ± 0.002°
γ	90°
Cell volume	1071.76 ± 0.09 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 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	0.0327
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
258951 (current)	2020-11-06	cif/ Updating files of 7157721 Original log message: Adding full bibliography for 7157721.cif.	7157721.cif
256822	2020-09-29	cif/ Adding structures of 7157721 via cif-deposit CGI script.	7157721.cif