Crystallography Open Database

Information card for entry 7216940

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Structure parameters

Formula	C13 H14 N2 O3
Calculated formula	C13 H14 N2 O3
SMILES	O=C1N(C(=O)[C@@H]2ON([C@@H](c3ccccc3)[C@H]12)C)C.O=C1N(C(=O)[C@H]2ON([C@H](c3ccccc3)[C@@H]12)C)C
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	11.858 ± 0.002 Å
b	7.7841 ± 0.0011 Å
c	13.366 ± 0.0011 Å
α	90 ± 0.009°
β	97.595 ± 0.011°
γ	90 ± 0.013°
Cell volume	1222.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0845
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7216940.cif
180500	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.	7216940.cif
118570	2014-06-30	cif/ Adding structures of 7216940, 7216941 via cif-deposit CGI script.	7216940.cif