Crystallography Open Database

Information card for entry 4028294

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Structure parameters

Formula	C21 H15 F N2 O4
Calculated formula	C21 H15 F N2 O4
SMILES	c1(ccccc1)C(=O)C(=C(\C(=O)c1ccc(cc1)F)C(=O)OC)\n1cccn1
Title of publication	Synthesis of Tetrasubstituted Unsymmetrical 1,4-Enediones via Copper-Promoted Autotandem Catalysis and Air As the Oxidant
Authors of publication	Yan Yang; Fan Ni; Wen-Ming Shu; Shang-Bo Yu; Meng Gao; An-Xin Wu
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	5418 - 5426
a	9.8042 ± 0.0011 Å
b	13.8629 ± 0.0015 Å
c	16.1318 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2192.5 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0734
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.142
Weighted residual factors for all reflections included in the refinement	0.1481
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028294.cif
178461	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/82.	4028294.cif
94481	2014-01-24	cif/ Adding structures of 4028294 via cif-deposit CGI script.	4028294.cif