Crystallography Open Database

Information card for entry 1570774

Preview

Coordinates	1570774.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H11 B F15 N O
Calculated formula	C31 H11 B F15 N O
SMILES	Fc1c([B]([O]=N(=Cc2ccccc2)c2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(c(F)c(F)c2F)F)c(F)c(F)c(F)c1F
Title of publication	An un-forgotten classic: the nitro-Mannich reaction between nitrones and silyl nitronates catalysed by B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>.
Authors of publication	Guerzoni, Michael G.; van Ingen, Yara; Babaahmadi, Rasool; Wirth, Thomas; Richards, Emma; Melen, Rebecca L.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	7
Pages of publication	2648 - 2654
a	9.0442 ± 0.0006 Å
b	9.8687 ± 0.0006 Å
c	16.26 ± 0.001 Å
α	83.784 ± 0.005°
β	80.686 ± 0.005°
γ	75.18 ± 0.005°
Cell volume	1381.1 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0727
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1472
Weighted residual factors for all reflections included in the refinement	0.1609
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
290129 (current)	2024-03-04	cif/ Updating files of 1570770, 1570771, 1570772, 1570773, 1570774 Original log message: Adding full bibliography for 1570770--1570774.cif.	1570774.cif
289060	2024-01-13	cif/ Adding structures of 1570770, 1570771, 1570772, 1570773, 1570774 via cif-deposit CGI script.	1570774.cif