Crystallography Open Database

Information card for entry 7055441

Preview

Coordinates	7055441.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H29 N3 O4
Calculated formula	C34 H29 N3 O4
SMILES	O(c1nc2ccccc2cc1[C@H]1[C@]2([C@@]3(N(C1)C)c1cccc4c1c(C3=O)ccc4)c1ccccc1NC2=O)C.OC.O(c1nc2ccccc2cc1[C@@H]1[C@@]2([C@]3(N(C1)C)c1cccc4c1c(C3=O)ccc4)c1ccccc1NC2=O)C.OC
Title of publication	Synthesis and biological evaluation of new spirooxindoles with embedded pharmacophores
Authors of publication	Mathusalini, Sadasivam; Arasakumar, Thangaraj; Lakshmi, Krishnasamy; Lin, Chia-Her; Mohan, Palathurai Subramaniam; Ramnath, Madhusudhanan Gogul; Thirugnanasampandan, Ramaraj
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	6
Pages of publication	5164
a	12.1184 ± 0.0007 Å
b	17.2908 ± 0.0011 Å
c	13.0821 ± 0.0009 Å
α	90°
β	100.846 ± 0.004°
γ	90°
Cell volume	2692.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0798
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
183732 (current)	2016-06-18	cif/ Updating files of 7055441, 7055442 Original log message: Adding full bibliography for 7055441--7055442.cif.	7055441.cif
180643	2016-03-31	cif/ Adding structures of 7055441, 7055442 via cif-deposit CGI script.	7055441.cif