Crystallography Open Database

Information card for entry 7150790

Preview

Coordinates	7150790.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 N2 O5
Calculated formula	C23 H20 N2 O5
SMILES	C(=N(=O)[C@@H](Cc1ccc(N(=O)=O)cc1)C(=O)OC)(c1ccccc1)c1ccccc1
Title of publication	Topically resolved intramolecular CH-π interactions in phenylalanine derivatives
Authors of publication	Jennings, W. Brian; McCarthy, Noel J. P.; Kelly, Padraig; Malone, John F.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2009
Journal volume	7
Journal issue	24
Pages of publication	5156 - 5162
a	9.094 ± 0.002 Å
b	11.642 ± 0.003 Å
c	9.371 ± 0.002 Å
α	90°
β	91.37 ± 0.004°
γ	90°
Cell volume	991.8 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0323
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
180293 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/07.	7150790.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150790.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150790.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7150790.cif