Crystallography Open Database

Information card for entry 4107496

Preview

Coordinates	4107496.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 O5
Calculated formula	C22 H24 O5
SMILES	O(c1cccc2C[C@@H]3[C@@H]4C(=O)C(=CC5(OCCO5)[C@@H]4CC=C3c12)C)COC
Title of publication	A Direct Route to Fluostatin C by a Fascinating Diels-Alder Reaction
Authors of publication	Maolin Yu; Samuel J. Danishefsky
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	2783 - 2785
a	38.433 ± 0.003 Å
b	5.439 ± 0.0004 Å
c	18.8955 ± 0.0015 Å
α	90°
β	110.179 ± 0.001°
γ	90°
Cell volume	3707.4 ± 0.5 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0874
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.1429
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
178820 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/74.	4107496.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107496.cif
55180	2012-05-03	cif/ Adding structures of 4107496 via cif-deposit CGI script.	4107496.cif