Crystallography Open Database

Information card for entry 1504628

Preview

Coordinates	1504628.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H54 O5 Si2
Calculated formula	C28 H54 O5 Si2
SMILES	C=CC[C@@H]1CCC[C@H]([C@H]1O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
Title of publication	Design and synthesis of C6-C8 bridged epothilone A.
Authors of publication	Zhan, Weiqiang; Jiang, Yi; Brodie, Peggy J.; Kingston, David G. I.; Liotta, Dennis C.; Snyder, James P.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	8
Pages of publication	1565 - 1568
a	36.7236 ± 0.0013 Å
b	7.3663 ± 0.0004 Å
c	25.1062 ± 0.0009 Å
α	90°
β	105.935 ± 0.002°
γ	90°
Cell volume	6530.7 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1341
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.1975
Weighted residual factors for all reflections included in the refinement	0.2331
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	1504628.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504628.cif
42235	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504628 via cif-deposit CGI script.	1504628.cif