Crystallography Open Database

Information card for entry 4033115

Preview

Coordinates	4033115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 B N O2
Calculated formula	C16 H14 B N O2
SMILES	B12C(=CC=CN1C=CC=C2)C(=O)c1ccc(OC)cc1
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	6.201 ± 0.003 Å
b	14.303 ± 0.005 Å
c	15.463 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1371.5 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1119
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.1708
Goodness-of-fit parameter for all reflections included in the refinement	0.948
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.	4033115.cif
203013	2017-11-10	cif/ Adding structures of 4033112, 4033113, 4033114, 4033115, 4033116, 4033117, 4033118, 4033119 via cif-deposit CGI script.	4033115.cif