Crystallography Open Database

Information card for entry 1504221

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Structure parameters

Formula	C29 H22 O2
Calculated formula	C29 H22 O2
SMILES	CC1=C2C(=C(C(=O)C2(c2ccccc2)c2ccccc2)c2ccccc2)C=C(C1=O)C
Title of publication	Ytterbium(III) triflate catalyzed tandem Friedel-Crafts alkylation/hydroarylation of propargylic alcohols with phenols as an expedient route to indenols.
Authors of publication	Zhang, Xiaoxiang; Teo, Wan Teng; Chan, Philip Wai Hong
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	21
Pages of publication	4990 - 4993
a	25.5017 ± 0.0011 Å
b	10.0101 ± 0.0004 Å
c	18.5411 ± 0.0009 Å
α	90°
β	118.749 ± 0.003°
γ	90°
Cell volume	4149.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0883
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1372
Weighted residual factors for all reflections included in the refinement	0.1701
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	1504221.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.	1504221.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504221.cif
39512	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504221 via cif-deposit CGI script.	1504221.cif