Crystallography Open Database

Information card for entry 4109253

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Structure parameters

Formula	C32 H26 O10
Calculated formula	C32 H26 O10
SMILES	O(c1cc(OC)cc2c1C(=O)C1=C(C2=O)[C@@H](CCC1=O)[C@@H]1CCC(=O)C2=C1C(=O)c1c(C2=O)c(OC)cc(OC)c1)C
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	8.023 ± 0.0016 Å
b	15.755 ± 0.003 Å
c	9.998 ± 0.002 Å
α	90°
β	96.71 ± 0.03°
γ	90°
Cell volume	1255.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109253.cif
178838	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.	4109253.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109253.cif
58017	2012-05-23	cif/ Adding structures of 4109253 via cif-deposit CGI script.	4109253.cif