Crystallography Open Database

Information card for entry 4038068

Preview

Coordinates	4038068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 N2 O Si
Calculated formula	C22.4 H22.4 N1.6 O0.8 Si0.8
SMILES	[Si]1(c2ccccc2)(c2c(Oc3c1ccc(N(C)C)c3)cc(N(C)C)cc2)c1ccccc1
Title of publication	Synthesis of six-membered silacycles by borane-catalyzed double sila-Friedel‒Crafts reaction
Authors of publication	Dong, Yafang; Sakai, Masahiko; Fuji, Kazuto; Sekine, Kohei; Kuninobu, Yoichiro
Journal of publication	Beilstein Journal of Organic Chemistry
Year of publication	2020
Journal volume	16
Pages of publication	409 - 414
a	12.4645 ± 0.0005 Å
b	12.9987 ± 0.0005 Å
c	16.7305 ± 0.0005 Å
α	83.723 ± 0.003°
β	73.112 ± 0.003°
γ	86.634 ± 0.003°
Cell volume	2577.23 ± 0.17 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1067
Residual factor for significantly intense reflections	0.087
Weighted residual factors for significantly intense reflections	0.2284
Weighted residual factors for all reflections included in the refinement	0.2555
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
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
258190 (current)	2020-10-07	cif/ Updating files of 4038068 Original log message: Adding full bibliography for 4038068.cif.	4038068.cif
249479	2020-03-18	cif/ Adding structures of 4038068 via cif-deposit CGI script.	4038068.cif