Crystallography Open Database

Information card for entry 4024406

Preview

Coordinates	4024406.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H38 N4 O3 S
Calculated formula	C38 H38 N4 O3 S
SMILES	c1(ccccc1)/N=C\1[C@]2([C@H](C(=O)OC)C(=C\C(C)C)/S1)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1.CC(=O)C.c1(ccccc1)/N=C\1[C@@]2([C@@H](C(=O)OC)C(=C\C(C)C)/S1)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1.CC(=O)C
Title of publication	An Experimental and Theoretical Study on the Interaction of N-Heterocyclic Carbene-Derived 1,3-Dipoles with Methoxycarbonylallenes: Highly Regio- and Stereoselective [3+2]-Cycloadditions Controlled by the Structures of N-Heterocycles of 1,3-Dipoles
Authors of publication	Ying Cheng; Bo Wang; Xiao-Rong Wang; Jian-Hong Zhang; De-Cai Fang
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	2357 - 2367
a	10.7265 ± 0.0003 Å
b	27.9714 ± 0.0008 Å
c	12.3434 ± 0.0004 Å
α	90°
β	109.745 ± 0.002°
γ	90°
Cell volume	3485.71 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0702
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
178423 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/44.	4024406.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4024406.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4024406.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4024406.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4024406.cif
948	2010-01-19	cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition.	4024406.cif