Crystallography Open Database

Information card for entry 1511865

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Structure parameters

Formula	C23 H24 O2
Calculated formula	C23 H24 O2
SMILES	C1(=O)C(=C([C@H]([C@H](C=C)c2ccccc2)O1)CCCC)c1ccccc1.C1(=O)C(=C([C@@H]([C@@H](C=C)c2ccccc2)O1)CCCC)c1ccccc1
Title of publication	Selective Syntheses of Δα,βand Δβ,γButenolides from Allylic Cyclopropenecarboxylates via Tandem Ring Expansion/[3,3]-Sigmatropic Rearrangements
Authors of publication	Xie, Xiaocong; Li, Yi; Fox, Joseph M.
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	7
Pages of publication	1500
a	17.444 ± 0.004 Å
b	8.121 ± 0.002 Å
c	26.134 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3702.2 ± 1.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.1059
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1511865.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.	1511865.cif
85762	2013-05-07	cif/ Adding structures of 1511865 via cif-deposit CGI script.	1511865.cif