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Information card for entry 7116328
Preview
| Coordinates | 7116328.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H22 N2 O2 S |
|---|---|
| Calculated formula | C21 H22 N2 O2 S |
| SMILES | S=C=NC[C@@H](NC(=O)OCC1c2c(c3ccccc13)cccc2)C(C)C |
| Title of publication | Observation of a reversible isomorphous phase transition and an interplay of 'sigma-holes' and 'pi-holes' in Fmoc-Leu-psi[CH2-NCS] |
| Authors of publication | Rumpa Pal; Govindappa Nagendra; M. Samarasimhareddy; Vommina V. Sureshbabu; Tayur N. Guru Row |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 933 |
| a | 4.9807 ± 0.0002 Å |
| b | 15.9306 ± 0.0006 Å |
| c | 12.0456 ± 0.0005 Å |
| α | 90° |
| β | 99.174 ± 0.004° |
| γ | 90° |
| Cell volume | 943.54 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0537 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.0812 |
| Weighted residual factors for all reflections included in the refinement | 0.0859 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180277 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63. |
7116328.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7116328.cif |
| 129545 | 2015-01-12 | cif/ Adding structures of 7116325, 7116326, 7116327, 7116328, 7116329 via cif-deposit CGI script. |
7116328.cif |
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