Crystallography Open Database

Information card for entry 1503722

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Structure parameters

Formula	C20 H18 N2 O4
Calculated formula	C20 H18 N2 O4
SMILES	O1C(=O)N(N(c2ccccc2)C(=O)OCc2ccccc2)[C@@H]2[C@H]1C=CC2
Title of publication	Bifunctional reactivity of Cu(I): sequential ring opening/N-arylation.
Authors of publication	Martins, Andrew; Lemouzy, Sébastien; Lautens, Mark
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	1
Pages of publication	181 - 183
a	6.1369 ± 0.0012 Å
b	16.452 ± 0.003 Å
c	17.008 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1717.2 ± 0.6 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0806
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1332
Weighted residual factors for all reflections included in the refinement	0.1475
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503722.cif
176729	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.	1503722.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503722.cif
39021	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503722 via cif-deposit CGI script.	1503722.cif