Crystallography Open Database

Information card for entry 1503208

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Structure parameters

Formula	C18 H20 O2
Calculated formula	C18 H20 O2
SMILES	Oc1c([C@H]2CCCC[C@@H]2c2c(O)cccc2)cccc1.Oc1c([C@@H]2CCCC[C@H]2c2c(O)cccc2)cccc1
Title of publication	Stereocontrolled synthesis of contiguous C(sp3)-C(aryl) bonds by lanthanide(III)-catalyzed domino aryl-Claisen [3,3]-sigmatropic rearrangements.
Authors of publication	Ramadhar, Timothy R.; Kawakami, Jun-ichi; Lough, Alan J.; Batey, Robert A.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	20
Pages of publication	4446 - 4449
a	9.9559 ± 0.0003 Å
b	13.4641 ± 0.0003 Å
c	21.4149 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2870.61 ± 0.13 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 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	0.1078
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.1615
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503208.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503208.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503208.cif
37093	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503208 via cif-deposit CGI script.	1503208.cif