Crystallography Open Database

Information card for entry 4109359

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Structure parameters

Formula	C26 H24 N2 O2
Calculated formula	C26 H24 N2 O2
SMILES	C1(=O)C[C@@H](c2ccccc2)N2[C@H]([C@H](CC(=O)N12)c1ccccc1)c1cc(ccc1)C.C1(=O)C[C@H](c2ccccc2)N2[C@@H]([C@@H](CC(=O)N12)c1ccccc1)c1cc(ccc1)C
Title of publication	Highly Stereoselective Formal [3 + 3] Cycloaddition of Enals and Azomethine Imines Catalyzed by N-Heterocyclic Carbenes
Authors of publication	Audrey Chan; Karl A. Scheidt
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	5334 - 5335
a	9.402 ± 0.0007 Å
b	10.0753 ± 0.0007 Å
c	10.88 ± 0.0008 Å
α	93.665 ± 0.001°
β	95.438 ± 0.001°
γ	91.537 ± 0.001°
Cell volume	1023.34 ± 0.13 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1746
Weighted residual factors for all reflections included in the refinement	0.1805
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109359.cif
178839	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/93.	4109359.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109359.cif
58125	2012-05-25	cif/ Adding structures of 4109359 via cif-deposit CGI script.	4109359.cif