Crystallography Open Database

Information card for entry 1503434

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Structure parameters

Formula	C20 H15 F O4
Calculated formula	C20 H15 F O4
SMILES	Fc1ccc(/C=C/C2(OC(=O)C=C2c2ccccc2)C(=O)OC)cc1
Title of publication	N-heterocyclic carbene catalyzed transformations of 3-halopropenals to the equivalents of beta-acylvinyl anions.
Authors of publication	Wu, Yihua; Yao, Weijun; Pan, Lianjie; Zhang, Yiping; Ma, Cheng
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	3
Pages of publication	640 - 643
a	6.4007 ± 0.0004 Å
b	8.3512 ± 0.0007 Å
c	15.9954 ± 0.0014 Å
α	93.237 ± 0.003°
β	90.24 ± 0.003°
γ	102.451 ± 0.004°
Cell volume	833.45 ± 0.11 Å³
Cell temperature	296 ± 1 K
Ambient diffraction temperature	296 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.1837
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71075 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.	1503434.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503434.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503434.cif
37305	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503434 via cif-deposit CGI script.	1503434.cif