Crystallography Open Database

Information card for entry 1518724

Preview

Coordinates	1518724.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	14239b
Formula	C31 H28 O4 Si
Calculated formula	C31 H28 O4 Si
SMILES	[Si](c1c2C(=O)c3c(cccc3)c2c2c3c1CO[C@@H](C1=CC[C@@H](C2=O)[C@@H]31)c1c(OC)cccc1)(C)(C)C.[Si](c1c2C(=O)c3c(cccc3)c2c2c3c1CO[C@H](C1=CC[C@H](C2=O)[C@H]31)c1c(OC)cccc1)(C)(C)C
Title of publication	Intramolecular [4 + 2] Trapping of a Hexadehydro-Diels-Alder (HDDA) Benzyne by Tethered Arenes.
Authors of publication	Pogula, Vedamayee D.; Wang, Tao; Hoye, Thomas R.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	4
Pages of publication	856 - 859
a	14.0146 ± 0.0007 Å
b	10.5314 ± 0.0005 Å
c	16.6752 ± 0.0008 Å
α	90°
β	100.775 ± 0.003°
γ	90°
Cell volume	2417.8 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
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	0.0649
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518724.cif
132985	2015-03-04	cif/ Updating files of 1518723, 1518724 Original log message: Adding full bibliography for 1518723--1518724.cif.	1518724.cif
131732	2015-02-12	cif/ Adding structures of 1518723, 1518724 via cif-deposit CGI script.	1518724.cif