Crystallography Open Database

Information card for entry 7226556

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Structure parameters

Formula	C29 H34 N2 O5
Calculated formula	C29 H34 N2 O5
SMILES	O1C(OCCCC)CC(n2nc(c(c12)C(=O)C(C)(C)C)C(=O)OC)(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	11.6231 ± 0.0017 Å
b	10.6422 ± 0.0016 Å
c	21.254 ± 0.003 Å
α	90°
β	96.894 ± 0.013°
γ	90°
Cell volume	2610 ± 0.7 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0764
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.151
Weighted residual factors for all reflections included in the refinement	0.1631
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	7226556.cif
186577	2016-09-15	cif/ Adding structures of 7226553, 7226554, 7226555, 7226556, 7226557 via cif-deposit CGI script.	7226556.cif