Crystallography Open Database

Information card for entry 1567708

Preview

Coordinates	1567708.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 N2 O2
Calculated formula	C16 H14 N2 O2
SMILES	O=C(n1c2c(cc1)cc(OC)cc2)Nc1ccccc1
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	26.505 ± 0.006 Å
b	5.5966 ± 0.0007 Å
c	9.4104 ± 0.0011 Å
α	90°
β	98.519 ± 0.015°
γ	90°
Cell volume	1380.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1258
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.1669
Weighted residual factors for all reflections included in the refinement	0.2072
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	1567708.cif