Crystallography Open Database

Information card for entry 1503723

Preview

Coordinates	1503723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 N3 O6
Calculated formula	C17 H19 N3 O6
SMILES	O1C(=O)N(N(c2ccc(N(=O)=O)cc2)C(=O)OC(C)(C)C)[C@@H]2[C@H]1C=CC2.O1C(=O)N(N(c2ccc(N(=O)=O)cc2)C(=O)OC(C)(C)C)[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	5.8184 ± 0.0002 Å
b	20.7156 ± 0.001 Å
c	14.5591 ± 0.0006 Å
α	90°
β	98.768 ± 0.003°
γ	90°
Cell volume	1734.32 ± 0.13 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 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	0.101
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1386
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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.	1503723.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503723.cif
39022	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503723 via cif-deposit CGI script.	1503723.cif