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Information card for entry 4102827
Preview
| Coordinates | 4102827.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C14 H19 N3 O |
|---|---|
| Calculated formula | C14 H19 N3 O |
| SMILES | O=C(/N=C(N)\NCCCC)/C=C/c1ccccc1 |
| 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 | 11.9884 ± 0.0003 Å |
| b | 10.6312 ± 0.0003 Å |
| c | 11.4497 ± 0.0003 Å |
| α | 90° |
| β | 110.779 ± 0.003° |
| γ | 90° |
| Cell volume | 1364.36 ± 0.07 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0467 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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 |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4102827.cif |
| 178774 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/28. |
4102827.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' |
4102827.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102827.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102827.cif |
| 25746 | 2011-09-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4102827 via cif-deposit CGI script. |
4102827.cif |
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Users of the data should acknowledge the original authors of the
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