Crystallography Open Database

Information card for entry 1503259

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Structure parameters

Formula	C20 H16 O2
Calculated formula	C20 H16 O2
SMILES	O1C(C(=C(C1=O)C)C#Cc1ccccc1)Cc1ccccc1
Title of publication	Gold-catalyzed cascade cyclization-oxidative alkynylation of allenoates.
Authors of publication	Hopkinson, Matthew N.; Ross, Jonathan E.; Giuffredi, Guy T.; Gee, Antony D.; Gouverneur, Véronique
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	21
Pages of publication	4904 - 4907
a	6.3338 ± 0.0002 Å
b	12.6452 ± 0.0005 Å
c	19.4647 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1558.97 ± 0.11 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P 21 c n
Hall space group symbol	P -2n 2a
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for all reflections	0.0801
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	0.9601
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.	1503259.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.	1503259.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503259.cif
37136	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503259 via cif-deposit CGI script.	1503259.cif