Crystallography Open Database

Information card for entry 4027561

Preview

Structure parameters

Formula	C23 H16 Cl N O5
Calculated formula	C23 H16 Cl N O5
SMILES	c1cccc([C@@]2(C[C@@H](c3c(c4ccccc4oc3=O)O2)c2cccc(c2)Cl)O)n1=O
Title of publication	Enantioselective Synthesis of Coumarin Derivatives by PYBOX-DIPH-Zn(II) Complex Catalyzed Michael Reaction
Authors of publication	Sumit K. Ray; Pradeep K. Singh; Nagaraju Molleti; Vinod K. Singh
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8802 - 8808
a	10.116 ± 0.005 Å
b	11.267 ± 0.006 Å
c	16.714 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1905 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0633
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1098
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
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.	4027561.cif
178454	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 4/02/75.	4027561.cif
81645	2013-04-15	cif/ Adding structures of 4027561 via cif-deposit CGI script.	4027561.cif