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Information card for entry 7150905
Preview
| Coordinates | 7150905.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | acceptor-substituted aziridine |
|---|---|
| Formula | C12 H12 N2 O6 |
| Calculated formula | C12 H12 N2 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 | 8.0274 ± 0.0016 Å |
| b | 13.333 ± 0.003 Å |
| c | 13.674 ± 0.003 Å |
| α | 105.97 ± 0.03° |
| β | 106.05 ± 0.03° |
| γ | 107.14 ± 0.03° |
| Cell volume | 1238.5 ± 0.7 Å3 |
| Cell temperature | 27 ± 2 K |
| Ambient diffraction temperature | 27 ± 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 | 0.052 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for all reflections included in the refinement | 0.039 |
| RFsqd | 0.045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.426 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
7150905.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150905.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150905.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. | 7150905.cif |
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Users of the data should acknowledge the original authors of the
structural data.