Crystallography Open Database

Information card for entry 4109056

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Structure parameters

Formula	C23 H28 O6
Calculated formula	C23 H28 O6
SMILES	O1[C@]2(Oc3c([C@@H]1c1c(C2)cc(OC)c(OC)c1)c(=O)oc(c3)C)CCCCCC.O1[C@@]2(Oc3c([C@H]1c1c(C2)cc(OC)c(OC)c1)c(=O)oc(c3)C)CCCCCC
Title of publication	Discovery of Chemical Reactions through Multidimensional Screening
Authors of publication	Aaron B. Beeler; Shun Su; Chris A. Singleton; John A. Porco
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	1413 - 1419
a	7.1639 ± 0.0014 Å
b	11.318 ± 0.002 Å
c	14.06 ± 0.003 Å
α	106.268 ± 0.01°
β	90.217 ± 0.011°
γ	104.607 ± 0.011°
Cell volume	1055.6 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.139
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	4109056.cif
178836	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 4/10/90.	4109056.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109056.cif
57807	2012-05-21	cif/ Adding structures of 4109056 via cif-deposit CGI script.	4109056.cif