Crystallography Open Database

Information card for entry 7224893

Preview

Coordinates	7224893.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Furan
Chemical name	2-(2-naphthoyl)-3-(4-methoxyphenyl)-6, 6-dimethyl-2,3,6,7-tetrahydrobenzofuran-4(5H)-one
Formula	C28 H26 O4
Calculated formula	C28 H26 O4
SMILES	CC1(C)CC(=O)C2=C(O[C@H](C(=O)c3ccc4c(c3)cccc4)[C@H]2c2ccc(cc2)OC)C1
Title of publication	Cathepsin B, H and L inhibitors as cell proliferating agents: design, synthesis, computational and pharmacological studies of some novel 2-(2-naphthoyl)-6,6-dimethyl-3-aryl-2,3,6,7-tetrahydrobenzofuran-4(5H)-ones
Authors of publication	Raghav, Neera; Jangra, Suman; Kumar, Ajay; Bhattacharyya, Shalmoli; Wadhwa, Deepak; Sindhu, Jayant
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	41
Pages of publication	34588
a	5.5906 ± 0.0006 Å
b	18.9078 ± 0.0019 Å
c	21.3233 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2254 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0882
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	0.869
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
182011 (current)	2016-04-09	cif/ Adding structures of 7224893 via cif-deposit CGI script.	7224893.cif