Crystallography Open Database

Information card for entry 1504891

Preview

Coordinates	1504891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 N O4
Calculated formula	C17 H17 N O4
SMILES	C1(=O)N([C@H]([C@@H](c2ccccc12)C(=O)O)c1ccccc1)C.O.C1(=O)N([C@@H]([C@H](c2ccccc12)C(=O)O)c1ccccc1)C.O
Title of publication	Trans-stereoselectivity in the reaction between homophthalic anhydride and imines.
Authors of publication	Vara, Yosu; Bello, Tamara; Aldaba, Eneko; Arrieta, Ana; Pizarro, José L; Arriortua, María I; Lopez, Xabier; Cossío, Fernando P
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	21
Pages of publication	4759 - 4762
a	7.0418 ± 0.0007 Å
b	8.4665 ± 0.0008 Å
c	13.3322 ± 0.0013 Å
α	96.026 ± 0.008°
β	90.191 ± 0.008°
γ	111.306 ± 0.007°
Cell volume	735.7 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0692
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	0.88
Diffraction radiation probe	x-ray
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.	1504891.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504891.cif
42440	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504890, 1504891, 1504892, 1504893 via cif-deposit CGI script.	1504891.cif