Crystallography Open Database

Information card for entry 7226553

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Structure parameters

Formula	C50 H36 N4 O8
Calculated formula	C50 H36 N4 O8
SMILES	O1C(n2nc(C(=O)OC)c(c2OC(n2nc(C(=O)OC)c(c12)C(=O)c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	New method for in-situ generation of enolate-iminium 1,4-dipoles for [4+2] and [4+1] dipolar heterocycloaddition reactions
Authors of publication	Zhulanov, Vladimir E.; Dmitriev, Maksim V.; Maslivets, Andrey N.; Rubin, Michael
Journal of publication	RSC Adv.
Year of publication	2016
a	10.0225 ± 0.0015 Å
b	19.081 ± 0.006 Å
c	21.963 ± 0.003 Å
α	90°
β	93.606 ± 0.013°
γ	90°
Cell volume	4191.9 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1301
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.1614
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226553.cif
186577	2016-09-15	cif/ Adding structures of 7226553, 7226554, 7226555, 7226556, 7226557 via cif-deposit CGI script.	7226553.cif