Crystallography Open Database

Information card for entry 1518725

Preview

Coordinates	1518725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 F N O3
Calculated formula	C18 H12 F N O3
SMILES	c1(ccc(cc1)c1cc(cc(c1F)c1ccccc1)O)N(=O)=O
Title of publication	One-pot synthesis of 3,5-disubstituted and polysubstituted phenols from acyclic precursors.
Authors of publication	Qian, Jinlong; Yi, Wenbin; Huang, Xin; Miao, Yongbo; Zhang, Junkai; Cai, Chun; Zhang, Wei
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	5
Pages of publication	1090 - 1093
a	3.798 ± 0.006 Å
b	11.416 ± 0.015 Å
c	31.2 ± 0.04 Å
α	90°
β	90.82 ± 0.02°
γ	90°
Cell volume	1353 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1059
Residual factor for significantly intense reflections	0.0868
Weighted residual factors for significantly intense reflections	0.1799
Weighted residual factors for all reflections included in the refinement	0.1937
Goodness-of-fit parameter for all reflections included in the refinement	1.163
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518725.cif
134873	2015-04-04	cif/ Updating files of 1518725, 1518726 Original log message: Adding full bibliography for 1518725--1518726.cif.	1518725.cif
131798	2015-02-13	cif/ Adding structures of 1518725 via cif-deposit CGI script.	1518725.cif