Crystallography Open Database

Information card for entry 4109055

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Structure parameters

Formula	C32 H42 O3
Calculated formula	C32 H42 O3
SMILES	O1[C@@H]2c3ccccc3[C@@H]3[C@@]1(CCCCCCC)[C@H]1c4c([C@@H]3O[C@@]1(O)[C@H]2CCCCCC)cccc4.O1[C@H]2c3ccccc3[C@H]3[C@]1(CCCCCCC)[C@@H]1c4c([C@H]3O[C@]1(O)[C@@H]2CCCCCC)cccc4
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	18.309 ± 0.004 Å
b	10.249 ± 0.002 Å
c	28.639 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	5374.1 ± 1.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0811
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	4109055.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.	4109055.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109055.cif
57806	2012-05-21	cif/ Adding structures of 4109055 via cif-deposit CGI script.	4109055.cif