Crystallography Open Database

Information card for entry 7217830

Preview

Coordinates	7217830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 Cl O6
Calculated formula	C18 H17 Cl O6
SMILES	c1(cc(=O)c2c([C@H](C[C@@](C(=O)OCC)(O2)O)c2ccccc2)o1)CCl
Title of publication	Asymmetric Michael/hemiketalization of 5-hydroxy-2-methyl-4H-pyran-4-one to β,γ-unsaturated α-ketoesters catalyzed by a bifunctional rosin-indane amine thiourea catalyst
Authors of publication	Basireddy, Venkata Subba Reddy; Swain, Manisha; Reddy, S. Madhusudana; Yadav, Jhillu S.; Balasubramanian, Sridhar
Journal of publication	RSC Advances
Year of publication	2014
a	7.9426 ± 0.0011 Å
b	8.8414 ± 0.0012 Å
c	24.229 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1701.5 ± 0.4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
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	0.0597
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1232
Weighted residual factors for all reflections included in the refinement	0.1297
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
180509 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/78.	7217830.cif
122602	2014-08-29	cif/ Adding structures of 7217829, 7217830 via cif-deposit CGI script.	7217830.cif