Crystallography Open Database

Information card for entry 7150907

Preview

Coordinates	7150907.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	acceptor-substituted olefin
Formula	C12 H11 N O6
Calculated formula	C12 H11 N O6
Title of publication	A comparative study on the experimentally derived electron densities of three protease inhibitor model compounds
Authors of publication	Grabowsky, Simon; Pfeuffer, Thomas; Morgenroth, Wolfgang; Paulmann, Carsten; Schirmeister, Tanja; Luger, Peter
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2008
Journal volume	6
Journal issue	13
Pages of publication	2295 - 2307
a	7.769 ± 0.002 Å
b	7.865 ± 0.001 Å
c	10.811 ± 0.001 Å
α	87.61 ± 0.02°
β	85.41 ± 0.04°
γ	62.43 ± 0.01°
Cell volume	583.69 ± 0.19 Å³
Cell temperature	9 K
Ambient diffraction temperature	9 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	0.034
Residual factor for significantly intense reflections	0.027
Weighted residual factors for all reflections included in the refinement	0.033
RFsqd	0.049
Goodness-of-fit parameter for all reflections included in the refinement	1.468
Diffraction radiation wavelength	0.5166 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180295 (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 7/15/09.	7150907.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150907.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150907.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7150907.cif