Crystallography Open Database

Information card for entry 4028943

Preview

Coordinates	4028943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 Cl N3 O3
Calculated formula	C21 H18 Cl N3 O3
SMILES	[C@H]1(c2ccc(cc2)Cl)N([C@H](C(C#N)(C#N)O1)c1cc2c(cc1)OCO2)CCC
Title of publication	A Combined Experimental and Theoretical Study of the Polar [3 + 2] Cycloaddition of Electrophilically Activated Carbonyl Ylides with Aldehydes and Imines
Authors of publication	Bentabed-Ababsa, Ghenia; Derdour, Aicha; Roisnel, Thierry; Sáez, Jose A.; Pérez, Patricia; Chamorro, Eduardo; Domingo, Luis R.; Mongin, Florence
Journal of publication	The Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Journal issue	5
Pages of publication	2120 - 2133
a	7.1324 ± 0.0009 Å
b	7.417 ± 0.0009 Å
c	18.265 ± 0.002 Å
α	90°
β	101.203 ± 0.006°
γ	90°
Cell volume	947.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation probe	x-ray
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
178468 (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 4/02/89.	4028943.cif
99142	2014-01-30	cif/ Adding structures of 4028934, 4028935, 4028936, 4028937, 4028938, 4028939, 4028940, 4028941, 4028942, 4028943, 4028944, 4028945, 4028946 via cif-deposit CGI script.	4028943.cif