Crystallography Open Database

Information card for entry 7226557

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Structure parameters

Formula	C36 H32 Cl N3 O4
Calculated formula	C36 H32 Cl N3 O4
SMILES	Clc1ccc(C(=O)c2c(nn3C(c4ccccc4)(/C(=N/C45CC6CC(CC(C5)C6)C4)Oc23)c2ccccc2)C(=O)OC)cc1
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	7.2763 ± 0.0012 Å
b	10.4418 ± 0.0018 Å
c	21.71 ± 0.002 Å
α	91.501 ± 0.011°
β	93.402 ± 0.012°
γ	108.619 ± 0.016°
Cell volume	1558.6 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1186
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.158
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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.	7226557.cif
186577	2016-09-15	cif/ Adding structures of 7226553, 7226554, 7226555, 7226556, 7226557 via cif-deposit CGI script.	7226557.cif