Crystallography Open Database

Information card for entry 4109256

Preview

Coordinates	4109256.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H43 N O13
Calculated formula	C36 H37 N O13
SMILES	Oc1cc(C)cc2c1C(=O)C1=C(O)[C@H]3[C@@H](O)[C@H]4[C@]1(C2=O)[C@@H]1[C@@H](O)[C@H]4[C@]23C(C(=O)c3c(C2=O)cc(cc3O)C)=C1O.N(CC)(CC)CC.O.O.O
Title of publication	Total Syntheses of 2,2'-epi-Cytoskyrin A, Rugulosin, and the Alleged Structure of Rugulin
Authors of publication	K. C. Nicolaou; Yee Hwee Lim; Jared L. Piper; Charles D. Papageorgiou
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	4001 - 4013
a	11.628 ± 0.002 Å
b	13.227 ± 0.003 Å
c	12.373 ± 0.003 Å
α	90°
β	115.55 ± 0.03°
γ	90°
Cell volume	1716.9 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1102
Residual factor for significantly intense reflections	0.0708
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1597
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
178838 (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 4/10/92.	4109256.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109256.cif
58020	2012-05-23	cif/ Adding structures of 4109256 via cif-deposit CGI script.	4109256.cif