Crystallography Open Database

Information card for entry 7219290

7219289 << 7219290 >> 7219291

Preview

Coordinates	7219290.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28 Cl F2 N3 O2
Calculated formula	C31 H28 Cl F2 N3 O2
SMILES	O=C1Nc2ccc(cc2[C@]21N(C[C@H]([C@@]12C(=O)C(=C\c2ccc(F)cc2)\CN(C1)CC)c1ccc(F)cc1)C)Cl.O=C1Nc2ccc(cc2[C@@]21N(C[C@@H]([C@]12C(=O)C(=C\c2ccc(F)cc2)\CN(C1)CC)c1ccc(F)cc1)C)Cl
Title of publication	Regioselective synthesis and theoretical studies of an anti-neoplastic fluoro-substituted dispiro-oxindole†
Authors of publication	Girgis, AS; Panda, Siva S.; Shalaby, ElSayed Mohamed; Mabied, Ahmed F.; Steel, Peter; Hall, Charles Dennis; Katritzky, Alan R.
Journal of publication	RSC Adv.
Year of publication	2015
a	11.973 ± 0.00013 Å
b	16.1952 ± 0.0003 Å
c	14.09653 ± 0.00016 Å
α	90°
β	93.4721 ± 0.001°
γ	90°
Cell volume	2728.37 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
180523 (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 7/21/92.	7219290.cif
129606	2015-01-14	cif/ Adding structures of 7219290 via cif-deposit CGI script.	7219290.cif