Crystallography Open Database

Information card for entry 4106530

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Structure parameters

Formula	C25 H28 O3
Calculated formula	C25 H28 O3
SMILES	c1ccccc1[C@@H]1CC=C(CC1)[C@@H]([C@@H](/C=C/C(=O)OC)c1ccccc1)OC
Title of publication	Combined C-H Functionalization/Cope Rearrangement with Vinyl Ethers as a Surrogate for the Vinylogous Mukaiyama Aldol Reaction
Authors of publication	Yajing Lian; Huw M. L. Davies
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	11940 - 11943
a	8.4696 ± 0.0001 Å
b	8.2702 ± 0.0002 Å
c	15.7541 ± 0.0003 Å
α	90°
β	103.045 ± 0.001°
γ	90°
Cell volume	1075.02 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0343
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4106530.cif
178811	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 4/10/65.	4106530.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106530.cif
53332	2012-04-19	cif/ Adding structures of 4106530 via cif-deposit CGI script.	4106530.cif