Crystallography Open Database

Information card for entry 7216941

Preview

Coordinates	7216941.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28 N4 O7
Calculated formula	C24 H28 N4 O7
SMILES	N1(Cc2ccccc2)C[C@@H](N2OC=C([C@@]2(c2c1nc(nc2OC)OC)C)C(=O)OC)CC(=O)OC.N1(Cc2ccccc2)C[C@H](N2OC=C([C@]2(c2c1nc(nc2OC)OC)C)C(=O)OC)CC(=O)OC
Title of publication	Simultaneous double 1,3-dipolar cycloaddition reactions involving bisnitrones or bisdipolarophiles. 1H NMR investigation of the conformational preferences of N-methyl- and N-phenyl-isoxazolidines
Authors of publication	Heaney, Frances; Rooney, Oliver; Cunningham, Desmond; McArdle, Patrick
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2001
Journal issue	3
Pages of publication	373
a	10.628 ± 0.005 Å
b	11.108 ± 0.003 Å
c	11.442 ± 0.005 Å
α	71.62 ± 0.03°
β	74.82 ± 0.04°
γ	85 ± 0.03°
Cell volume	1237.1 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1506
Residual factor for significantly intense reflections	0.0836
Weighted residual factors for significantly intense reflections	0.219
Weighted residual factors for all reflections included in the refinement	0.2502
Goodness-of-fit parameter for all reflections included in the refinement	0.957
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180500 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/69.	7216941.cif
118570	2014-06-30	cif/ Adding structures of 7216940, 7216941 via cif-deposit CGI script.	7216941.cif