Crystallography Open Database

Information card for entry 4113380

Preview

Coordinates	4113380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H45 N O6 S
Calculated formula	C28 H45 N O6 S
SMILES	s1c(nc(c1)/C=C(C)/[C@H]1OC(=O)C[C@H](O)C(C(=O)[C@@H]([C@@H](O)[C@H](CCC/C(=C\[C@@H]1C)C)C)C)(C)C)C.O
Title of publication	Conformation-Activity Relationships in Polyketide Natural Products: A New Perspective on the Rational Design of Epothilone Analogues
Authors of publication	Richard E. Taylor; Yue Chen; Alicia Beatty; David C. Myles; Yiqing Zhou
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	26 - 27
a	6.4227 ± 0.0003 Å
b	9.8743 ± 0.0004 Å
c	11.3325 ± 0.0005 Å
α	84.945 ± 0.001°
β	88.118 ± 0.001°
γ	89.872 ± 0.001°
Cell volume	715.52 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
178904 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/33.	4113380.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113380.cif
66610	2012-09-12	cif/ Adding structures of 4113380 via cif-deposit CGI script.	4113380.cif