Crystallography Open Database

Information card for entry 4033364

Preview

Coordinates	4033364.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 B F N O2
Calculated formula	C15 H11 B F N O2
SMILES	Cn1cc(c2cc(ccc12)F)B1Oc2ccccc2O1
Title of publication	B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>-Catalyzed C3-Selective C-H Borylation of Indoles: Synthesis, Intermediates, and Reaction Mechanism.
Authors of publication	Zhang, Sutao; Han, Yuxi; He, Jianghua; Zhang, Yuetao
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	3
Pages of publication	1377 - 1386
a	5.5875 ± 0.0007 Å
b	10.408 ± 0.0014 Å
c	20.927 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1217 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0769
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
227618 (current)	2019-11-12	cif/ Updating files of 4033364 Original log message: Adding full bibliography for 4033364.cif.	4033364.cif
205278	2018-01-17	cif/ Adding structures of 4033364 via cif-deposit CGI script.	4033364.cif