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Information card for entry 4102828
Preview
| Coordinates | 4102828.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H20 Cl N3 O2 |
|---|---|
| Calculated formula | C13 H20 Cl N3 O2 |
| SMILES | O(C)c1ccc(cc1)C(=O)NC(=[NH2+])NCCCC.[Cl-] |
| Title of publication | Conformations, Conformational Preferences, and Conformational Exchange of N'-Substituted N-Acylguanidines: Intermolecular Interactions Hold the Key |
| Authors of publication | Roland Kleinmaier; Max Keller; Patrick Igel; Armin Buschauer; Ruth M. Gschwind |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 11223 - 11233 |
| a | 7.4161 ± 0.0005 Å |
| b | 8.3883 ± 0.0006 Å |
| c | 12.2595 ± 0.0009 Å |
| α | 89.462 ± 0.006° |
| β | 85.558 ± 0.006° |
| γ | 75.247 ± 0.006° |
| Cell volume | 735.24 ± 0.09 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0351 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0867 |
| Weighted residual factors for all reflections included in the refinement | 0.0889 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4102828.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' |
4102828.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102828.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102828.cif |
| 25747 | 2011-09-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4102828 via cif-deposit CGI script. |
4102828.cif |
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