Crystallography Open Database

Information card for entry 1567716

Preview

Coordinates	1567716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 N2 O
Calculated formula	C16 H14 N2 O
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	22.5646 ± 0.0017 Å
b	13.0075 ± 0.001 Å
c	8.9569 ± 0.001 Å
α	90°
β	95.53 ± 0.008°
γ	90°
Cell volume	2616.7 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1563
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.193
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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.	1567716.cif