Crystallography Open Database

Information card for entry 7150906

Preview

Coordinates	7150906.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	acceptor-substituted oxirane
Formula	C12 H11 N O7
Calculated formula	C12 H11 N O7
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	7.746 ± 0.001 Å
b	8.08 ± 0.001 Å
c	11.835 ± 0.001 Å
α	86.198 ± 0.001°
β	74.105 ± 0.001°
γ	60.673 ± 0.001°
Cell volume	619.07 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.058
Residual factor for significantly intense reflections	0.032
Weighted residual factors for all reflections included in the refinement	0.044
RFsqd	0.048
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	0.56 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.	7150906.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150906.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150906.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.	7150906.cif