Crystallography Open Database

Information card for entry 1506584

Preview

Coordinates	1506584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 N2 O
Calculated formula	C22 H28 N2 O
SMILES	N1([C]N(C=C1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.OC
Title of publication	N-heterocyclic carbene-catalyzed amidation of unactivated esters with amino alcohols.
Authors of publication	Movassaghi, Mohammad; Schmidt, Michael A.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	12
Pages of publication	2453 - 2456
a	14.9026 ± 0.0016 Å
b	16.6125 ± 0.0017 Å
c	7.8304 ± 0.0008 Å
α	90°
β	94.235 ± 0.002°
γ	90°
Cell volume	1933.3 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
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	0.0637
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506584.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506584.cif
50422	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506584 via cif-deposit CGI script.	1506584.cif