Crystallography Open Database

Information card for entry 1567717

Preview

Coordinates	1567717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H5 Cl F5 N O
Calculated formula	C13 H5 Cl F5 N O
SMILES	Clc1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
Title of publication	Chemo- and regio-selective amidation of indoles with isocyanates using borane Lewis acids
Authors of publication	Dasgupta, Ayan; Guerzoni, Michael G.; Alotaibi, Nusaybah; van Ingen, Yara; Farshadfar, Kaveh; Richards, Emma; Ariafard, Alireza; Melen, Rebecca L.
Journal of publication	Catalysis Science & Technology
Year of publication	2022
Journal volume	12
Journal issue	19
Pages of publication	5982 - 5990
a	5.6086 ± 0.0002 Å
b	9.3087 ± 0.0003 Å
c	23.8205 ± 0.0007 Å
α	90°
β	90.95 ± 0.003°
γ	90°
Cell volume	1243.47 ± 0.07 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
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	0.0431
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278331 (current)	2022-10-04	cif/ Adding structures of 1567708, 1567709, 1567710, 1567711, 1567712, 1567713, 1567714, 1567715, 1567716, 1567717, 1567718 via cif-deposit CGI script.	1567717.cif