Crystallography Open Database

Information card for entry 1505015

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Structure parameters

Formula	C39 H34 O2
Calculated formula	C39 H34 O2
SMILES	O([C@]1([C@@H](CC1)c1ccccc1OCc1ccccc1)C(=C=C(c1ccccc1)c1ccccc1)c1ccccc1)C.O([C@@]1([C@H](CC1)c1ccccc1OCc1ccccc1)C(=C=C(c1ccccc1)c1ccccc1)c1ccccc1)C
Title of publication	Lewis acid-catalyzed cascade reactions of arylmethylenecyclopropanes with 1,1,3-triarylprop-2-yn-1-ols or their methyl ethers.
Authors of publication	Yao, Liang-Feng; Shi, Min
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	25
Pages of publication	5187 - 5190
a	11.9815 ± 0.0012 Å
b	28.144 ± 0.003 Å
c	9.7933 ± 0.001 Å
α	90°
β	111.828 ± 0.002°
γ	90°
Cell volume	3065.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1335
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	0.813
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.	1505015.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.	1505015.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505015.cif
44796	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505015 via cif-deposit CGI script.	1505015.cif