Crystallography Open Database

Information card for entry 7225214

Preview

Coordinates	7225214.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4,4''-bis(4-methoxyphenyl)-2,2'',5,5''-tetraphenyl-2,2'',4,4''-tetrahydro-2'H,4'H-dispiro[pyrazole-3,1'-naphthalene-3',3''-pyrazol]-2'-one
Formula	C52 H42 N4 O3
Calculated formula	C52 H42 N4 O3
SMILES	O=C1[C@@]2(N(N=C([C@H]2c2ccc(OC)cc2)c2ccccc2)c2ccccc2)c2ccccc2C[C@]21N(N=C([C@@H]2c1ccc(OC)cc1)c1ccccc1)c1ccccc1.O=C1[C@]2(N(N=C([C@@H]2c2ccc(OC)cc2)c2ccccc2)c2ccccc2)c2ccccc2C[C@@]21N(N=C([C@H]2c1ccc(OC)cc1)c1ccccc1)c1ccccc1
Title of publication	Stoichiometry-controlled cycloaddition of nitrilimines with unsymmetrical exocyclic dienones: Microwave-assisted synthesis of novel mono- and dispiropyrazoline derivatives
Authors of publication	gazzeh, houda gazzeh; Boudriga, Sarra; Askri, Moheddine; Khatyr, Abderrahim; Knorr, Michael; Strohman, Carsten; Golz, Christopher; Rousselin, Yoann; Kubicki, Marek
Journal of publication	RSC Adv.
Year of publication	2016
a	14.5227 ± 0.0014 Å
b	21.1915 ± 0.0017 Å
c	15.1214 ± 0.0015 Å
α	90°
β	104.682 ± 0.009°
γ	90°
Cell volume	4501.8 ± 0.7 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
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	0.1387
Residual factor for significantly intense reflections	0.0736
Weighted residual factors for significantly intense reflections	0.1653
Weighted residual factors for all reflections included in the refinement	0.1906
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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
182902 (current)	2016-05-12	cif/ Adding structures of 7225213, 7225214 via cif-deposit CGI script.	7225214.cif