Crystallography Open Database

Information card for entry 1504639

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Structure parameters

Formula	C42 H32 O
Calculated formula	C42 H32 O
SMILES	OC(C(=C=C(c1ccccc1)c1ccccc1)C=C(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	LDA-mediated selective addition reaction of vinylidenecyclopropanes with aldehydes, ketones, and enones: facile synthesis of vinylcyclopropenes, allenols, and 1,3-enynes.
Authors of publication	Lu, Jian-Mei; Shi, Min
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	10
Pages of publication	1943 - 1946
a	11.8885 ± 0.0011 Å
b	10.2056 ± 0.0009 Å
c	25.796 ± 0.002 Å
α	90°
β	93.432 ± 0.002°
γ	90°
Cell volume	3124.2 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0977
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	0.866
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.	1504639.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.	1504639.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504639.cif
42244	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504639 via cif-deposit CGI script.	1504639.cif