Crystallography Open Database

Information card for entry 1562680

Preview

Coordinates	1562680.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4-bromo-2,5-dimethoxyphenyl)(5-(4-(trimethylsilyl)-1H- 1,2,3-triazol-1-yl)benzo[d][1,3]dioxol-4-yl)methanol
Formula	C21 H24 Br N3 O5 Si
Calculated formula	C21 H24 Br N3 O5 Si
SMILES	Brc1c(OC)cc(C(O)c2c(n3cc([Si](C)(C)C)nn3)ccc3OCOc23)c(OC)c1
Title of publication	Directed Regioselective ortho,ortho’-Magnesiations of Aromatics and Heterocycles using sBu2Mg in Toluene
Authors of publication	Hess, Andreas; Prohaska, Jan Philip; Doerrich, Sabrina Bettina; Trauner, Florian; Lutter, Ferdinand Hermann; Lemaire, Sébastien; Wagschal, Simon; Karaghiosoff, Konstantin; Knochel, Paul
Journal of publication	Chemical Science
Year of publication	2021
a	8.0355 ± 0.0004 Å
b	11.4221 ± 0.0006 Å
c	13.059 ± 0.0005 Å
α	105.984 ± 0.004°
β	104.098 ± 0.004°
γ	96.492 ± 0.004°
Cell volume	1096.49 ± 0.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0826
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
265321 (current)	2021-05-19	cif/ Adding structures of 1562679, 1562680 via cif-deposit CGI script.	1562680.cif