Crystallography Open Database

Information card for entry 1555719

Preview

Coordinates	1555719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H30 Br N O Si
Calculated formula	C21 H30 Br N O Si
SMILES	Brc1cc2c(C3C(=C(CCC3)C)O[Si](C)(C)C(C)(C)C)c[nH]c2cc1
Title of publication	Effects of Solvent and Residual Water on Enhancing the Reactivity of Six-Membered Silyloxyallyl Cations toward Nucleophilic Addition.
Authors of publication	Malone, Joshua A.; Cleveland, Alexander H.; Fronczek, Frank R.; Kartika, Rendy
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	17
Pages of publication	4408 - 4411
a	12.2375 ± 0.0006 Å
b	14.2198 ± 0.0008 Å
c	13.0699 ± 0.0006 Å
α	90°
β	113.855 ± 0.002°
γ	90°
Cell volume	2080.06 ± 0.19 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0657
Weighted residual factors for all reflections included in the refinement	0.0702
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
239050 (current)	2019-11-24	cif/ Adding structures of 1555719 via cif-deposit CGI script.	1555719.cif