Crystallography Open Database

Information card for entry 4108199

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Structure parameters

Formula	C31 H38 O4
Calculated formula	C31 H38 O4
SMILES	O1[C@]2([C@@H]3C(=CC[C@H]([C@@H]3[C@H]2C(=O)[C@@]21[C@@](COC2=O)(C)C=C)[C@@H](C)CCC=C(C)C)C)c1ccccc1
Title of publication	Total Synthesis, Revised Structure, and Biological Evaluation of Biyouyanagin A and Analogues Thereof
Authors of publication	K. C. Nicolaou; T. Robert Wu; David Sarlah; David M. Shaw; Eric Rowcliffe; Dennis R. Burton
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	11114 - 11121
a	9.801 ± 0.002 Å
b	6.4441 ± 0.0013 Å
c	21.491 ± 0.004 Å
α	90°
β	97.21 ± 0.03°
γ	90°
Cell volume	1346.6 ± 0.5 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	0.089
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1346
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	4108199.cif
178827	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 4/10/81.	4108199.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108199.cif
56536	2012-05-11	cif/ Adding structures of 4108199 via cif-deposit CGI script.	4108199.cif