Crystallography Open Database

Information card for entry 4033116

Preview

Coordinates	4033116.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 B N O
Calculated formula	C16 H14 B N O
SMILES	B12C=CC=CN1C=CC=C2C(=O)c1ccc(cc1)C
Title of publication	Friedel-Crafts Acylation Reactions of BN-Substituted Arenes.
Authors of publication	Zhang, Ying; Sun, Feiye; Dan, Wenyan; Fang, Xiangdong
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	23
Pages of publication	12877 - 12887
a	7.764 ± 0.003 Å
b	21.061 ± 0.008 Å
c	8.476 ± 0.003 Å
α	90°
β	111.392 ± 0.011°
γ	90°
Cell volume	1290.5 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
204834 (current)	2018-01-06	cif/ Updating files of 4033111, 4033112, 4033113, 4033114, 4033115, 4033116, 4033117, 4033118, 4033119 Original log message: Adding full bibliography for 4033111--4033119.cif.	4033116.cif
203013	2017-11-10	cif/ Adding structures of 4033112, 4033113, 4033114, 4033115, 4033116, 4033117, 4033118, 4033119 via cif-deposit CGI script.	4033116.cif