Crystallography Open Database

Information card for entry 1504645

Preview

Coordinates	1504645.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	05350
Formula	C17 H21 Br O3
Calculated formula	C17 H21 Br O3
SMILES	Brc1ccc(C(=O)OC[C@@H]2[C@@H]3[C@@H](CCOC3)C2(C)C)cc1.Brc1ccc(C(=O)OC[C@H]2[C@H]3[C@H](CCOC3)C2(C)C)cc1
Title of publication	Gassman's intramolecular [2 + 2] cationic cycloaddition. formal total syntheses of raikovenal and epi-raikovenal.
Authors of publication	Ko, Changhong; Feltenberger, John B.; Ghosh, Sunil K.; Hsung, Richard P.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	10
Pages of publication	1971 - 1974
a	7.0187 ± 0.0006 Å
b	7.9272 ± 0.0007 Å
c	14.4217 ± 0.0013 Å
α	93.308 ± 0.002°
β	96.276 ± 0.002°
γ	93.402 ± 0.002°
Cell volume	794.52 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	1504645.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504645.cif
42250	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504645 via cif-deposit CGI script.	1504645.cif