Crystallography Open Database

Information card for entry 4026292

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Structure parameters

Formula	C15 H14 O5
Calculated formula	C15 H14 O5
SMILES	O=C1C(=C(C(=O)c2c1cccc2)[C@@H](CC(=O)OC)C)O
Title of publication	Organocatalyzed Enantioselective Michael Addition of 2-Hydroxy-1,4-naphthoquinone to β,γ-Unsaturated α-Ketophosphonates
Authors of publication	Tao Liu; Youming Wang; Guiping Wu; Haibin Song; Zhenghong Zhou; Chuchi Tang
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	4119 - 4124
a	26.598 ± 0.002 Å
b	5.0807 ± 0.0007 Å
c	20.974 ± 0.0018 Å
α	90°
β	111.055 ± 0.013°
γ	90°
Cell volume	2645.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1394
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	4026292.cif
178441	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 4/02/62.	4026292.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026292.cif
38644	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026292 via cif-deposit CGI script.	4026292.cif