Crystallography Open Database

Information card for entry 1507565

Preview

Coordinates	1507565.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	styryl[1,2] major product
Chemical name	styryl[1,2] major product
Formula	C18 H18 O5
Calculated formula	C18 H18 O5
SMILES	c1ccccc1/C=C/[C@H]1CC(=O)C[C@H]2O[C@@]1(C(=O)C2)C(=O)OC.c1ccccc1/C=C/[C@@H]1CC(=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	13.8355 ± 0.0015 Å
b	10.4469 ± 0.0011 Å
c	10.3765 ± 0.0011 Å
α	90°
β	95.847 ± 0.002°
γ	90°
Cell volume	1492 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0413
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	1507565.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507565.cif
57522	2012-05-18	cif/ Adding structures of 1507565 via cif-deposit CGI script.	1507565.cif