Crystallography Open Database

Information card for entry 7127801

Preview

Coordinates	7127801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H14 Cl F N O
Calculated formula	C21 H13 Cl F N O
SMILES	Clc1cc2c(onc2c(F)c1)C=C(c1ccccc1)c1ccccc1
Title of publication	Preparation of anthranils via chemoselective oxidative radical cyclization of 3-(2-azidoaryl) substituted propargyl alcohols.
Authors of publication	Gao, Chao; Xu, Jian; Zhu, Shuxian; Jian, Kaixia; Xuan, Qingqing; Song, Qiuling
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	16
Pages of publication	2037 - 2040
a	14.1901 ± 0.0008 Å
b	13.1981 ± 0.0009 Å
c	9.2973 ± 0.0006 Å
α	90°
β	103.858 ± 0.006°
γ	90°
Cell volume	1690.54 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1221
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1406
Weighted residual factors for all reflections included in the refinement	0.1912
Goodness-of-fit parameter for all reflections included in the refinement	0.92
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
262480 (current)	2021-03-05	cif/ Updating files of 7127801 Original log message: Adding full bibliography for 7127801.cif.	7127801.cif
260957	2021-01-15	cif/ Adding structures of 7127801 via cif-deposit CGI script.	7127801.cif