Crystallography Open Database

Information card for entry 1504489

Preview

Coordinates	1504489.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 O4
Calculated formula	C16 H16 O4
SMILES	O1C(OC(=O)C2(C1=O)[C@H]([C@@H]2C=C)c1ccccc1)(C)C.O1C(OC(=O)C2(C1=O)[C@@H]([C@H]2C=C)c1ccccc1)(C)C
Title of publication	Sequential Rh(I)/Pd-catalyzed 1,4-addition/intramolecular allylation: stereocontrolled construction of gamma-butyrolactones and cyclopropanes.
Authors of publication	Fillion, Eric; Carret, Sébastien; Mercier, Lauren G.; Trépanier, Vincent E
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	3
Pages of publication	437 - 440
a	8.4625 ± 0.0004 Å
b	9.1299 ± 0.0004 Å
c	10.2463 ± 0.0004 Å
α	79.825 ± 0.001°
β	66.563 ± 0.001°
γ	76.482 ± 0.001°
Cell volume	703.1 ± 0.05 Å³
Cell temperature	180 ± 1 K
Ambient diffraction temperature	180 ± 1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1051
Goodness-of-fit parameter for all reflections included in the refinement	1.96
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.	1504489.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504489.cif
42108	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504489 via cif-deposit CGI script.	1504489.cif