Crystallography Open Database

Information card for entry 1567711

Preview

Coordinates	1567711.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H14 B F15 N2 O
Calculated formula	C34 H14 B F15 N2 O
SMILES	Fc1c(c(F)c(F)c(F)c1F)[B]([O]=C(Nc1ccccc1)c1c2c(n(c1)C)cccc2)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
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	7.9694 ± 0.0004 Å
b	12.4723 ± 0.0008 Å
c	15.5816 ± 0.0008 Å
α	78.311 ± 0.005°
β	86.618 ± 0.004°
γ	79.065 ± 0.004°
Cell volume	1488.76 ± 0.15 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	1567711.cif