Crystallography Open Database

Information card for entry 1567718

Preview

Coordinates	1567718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 Cl N3 O2
Calculated formula	C23 H18 Cl N3 O2
SMILES	O=C(Nc1ccc(Cl)cc1)N(C(=O)c1cn(c2c1cccc2)C)c1ccccc1
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	5.7822 ± 0.0003 Å
b	12.3852 ± 0.0006 Å
c	27.1093 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1941.4 ± 0.17 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0764
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1709
Weighted residual factors for all reflections included in the refinement	0.1829
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	1567718.cif