Crystallography Open Database

Information card for entry 4109255

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Structure parameters

Formula	C32 H26 O10
Calculated formula	C32 H26 O10
SMILES	c1(cc(cc2c1C(=O)C1C(=O)CC[C@H](C=1C2=O)[C@H]1C2=C(C(=O)CC1)C(=O)c1c(cc(cc1C2=O)OC)OC)OC)OC.c1(cc(cc2c1C(=O)C1C(=O)CC[C@@H](C=1C2=O)[C@@H]1C2=C(C(=O)CC1)C(=O)c1c(cc(cc1C2=O)OC)OC)OC)OC
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	9.3701 ± 0.0019 Å
b	20.283 ± 0.004 Å
c	14.007 ± 0.003 Å
α	90°
β	108.28 ± 0.03°
γ	90°
Cell volume	2527.7 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1874
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for significantly intense reflections	0.1611
Weighted residual factors for all reflections included in the refinement	0.2145
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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.	4109255.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.	4109255.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109255.cif
58019	2012-05-23	cif/ Adding structures of 4109255 via cif-deposit CGI script.	4109255.cif