Crystallography Open Database

Information card for entry 7155813

Preview

Structure parameters

Chemical name	3-[2-(4-Chlorophenyl)-2-oxoethyl]- 7,7-dimethyl-4-phenyl-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione
Formula	C25 H23 Cl O4
Calculated formula	C25 H23 Cl O4
SMILES	Clc1ccc([C@@H]2C3=C(OC(=O)[C@@H]2CC(=O)c2ccccc2)CC(C)(C)CC3=O)cc1
Title of publication	Organocatalytic cis-Selective Approach to Bicyclic δ-Lactones
Authors of publication	Kowalczyk, Dorota; Albrecht, Lukasz
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	5.8155 ± 0.0002 Å
b	11.5974 ± 0.0003 Å
c	31.3321 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2113.18 ± 0.11 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0686
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1553
Weighted residual factors for all reflections included in the refinement	0.1593
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155813.cif
199729	2017-08-12	cif/ Adding structures of 7155813 via cif-deposit CGI script.	7155813.cif