Crystallography Open Database

Information card for entry 1567709

Preview

Coordinates	1567709.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-phenyl-1H-indole-1-carboxamide
Formula	C15 H12 N2 O
Calculated formula	C15 H12 N2 O
SMILES	O=C(Nc1ccccc1)n1c2c(cccc2)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	5.5956 ± 0.0004 Å
b	23.7388 ± 0.0013 Å
c	9.2195 ± 0.0006 Å
α	90°
β	99.725 ± 0.007°
γ	90°
Cell volume	1207.05 ± 0.14 Å³
Cell temperature	453 ± 2 K
Ambient diffraction temperature	453 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0725
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1231
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
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.	1567709.cif