Crystallography Open Database

Information card for entry 1516518

Preview

Coordinates	1516518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N O2
Calculated formula	C14 H13 N O2
SMILES	N(C(=O)c1ccccc1)(c1ccccc1O)C
Title of publication	A Facile BPO-Mediated ortho-Hydroxylation and Benzoylation of N-Alkyl Anilines for Synthesis of 2-Benzamidophenols.
Authors of publication	Zhang, Zhi-Jing; Quan, Xue-Jing; Ren, Zhi-Hui; Wang, Yao-Yu; Guan, Zheng-Hui
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	12
Pages of publication	3292 - 3295
a	8.226 ± 0.0013 Å
b	11.711 ± 0.0018 Å
c	13.239 ± 0.002 Å
α	90°
β	106.88 ± 0.003°
γ	90°
Cell volume	1220.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0675
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1185
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	1516518.cif
119291	2014-07-05	cif/ Updating files of 1516517, 1516518 Original log message: Adding full bibliography for 1516517--1516518.cif.	1516518.cif
115612	2014-06-05	cif/ Adding structures of 1516518 via cif-deposit CGI script.	1516518.cif