Crystallography Open Database

Information card for entry 7225123

Preview

Coordinates	7225123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H40 F2 N4 O2
Calculated formula	C37 H40 F2 N4 O2
SMILES	[C@]12(c3ccccc3N(CN3CCCCC3)C1=O)[C@]1([C@@H](CN2C)c2ccc(cc2)F)C(=O)C(=C\c2ccc(cc2)F)\CN(C1)CC.[C@@]12(c3ccccc3N(CN3CCCCC3)C1=O)[C@@]1([C@H](CN2C)c2ccc(cc2)F)C(=O)C(=C\c2ccc(cc2)F)\CN(C1)CC
Title of publication	Synthesis and molecular modeling studies of indole-based antitumor agents
Authors of publication	Girgis, AS; George, Riham F.; Panda, Siva S.; Shalaby, ElSayed M.; Srour, Aladdin M.; Farag, I. S. Ahmed
Journal of publication	RSC Adv.
Year of publication	2016
a	12.1284 ± 0.0004 Å
b	15.8117 ± 0.0006 Å
c	17.2351 ± 0.0007 Å
α	90°
β	101.641 ± 0.002°
γ	90°
Cell volume	3237.2 ± 0.2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.4053
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for all reflections	0.1331
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
182589 (current)	2016-05-05	cif/ Adding structures of 7225123, 7225124 via cif-deposit CGI script.	7225123.cif