Crystallography Open Database

Information card for entry 1507566

Preview

Coordinates	1507566.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	styryl-[2,3]
Chemical name	styryl-[2,3]
Formula	C18 H18 O5
Calculated formula	C18 H18 O5
SMILES	c1ccccc1[C@@H]1C=CCC(=O)C[C@@H]2O[C@]1(C(=O)C2)C(=O)OC.c1ccccc1[C@H]1C=CCC(=O)C[C@H]2O[C@@]1(C(=O)C2)C(=O)OC
Title of publication	Competitive [2,3]- and [1,2]-oxonium ylide rearrangements. Concerted or stepwise?
Authors of publication	Jaber, Deana M.; Burgin, Ryan N.; Helper, Matthew; Zavalij, Peter Y.; Doyle, Michael P.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	7
Pages of publication	1676 - 1679
a	6.408 ± 0.0005 Å
b	32.53 ± 0.003 Å
c	7.8956 ± 0.0006 Å
α	90°
β	113.842 ± 0.0012°
γ	90°
Cell volume	1505.4 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
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	0.0408
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1
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
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.	1507566.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507566.cif
57523	2012-05-18	cif/ Adding structures of 1507566 via cif-deposit CGI script.	1507566.cif