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Information card for entry 4024964
Preview
| Coordinates | 4024964.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H14 N2 O |
|---|---|
| Calculated formula | C19 H14 N2 O |
| SMILES | N1=C(C[C@H]([C@@H]1C#N)c1ccccc1)c1oc2ccccc2c1.N1=C(C[C@@H]([C@H]1C#N)c1ccccc1)c1oc2ccccc2c1 |
| Title of publication | Cyclocondensation of α-Aminonitriles and Enones: A Short Access to 3,4-Dihydro-2H-pyrrole 2-carbonitriles and 2,3,5-Trisubstituted Pyrroles |
| Authors of publication | Ines Bergner; Christine Wiebe; Nino Meyer; Till Opatz |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 8243 - 8253 |
| a | 19.205 ± 0.015 Å |
| b | 5.6691 ± 0.0007 Å |
| c | 14.706 ± 0.01 Å |
| α | 90° |
| β | 109.68 ± 0.03° |
| γ | 90° |
| Cell volume | 1507.6 ± 1.5 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 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 | 0.1392 |
| Residual factor for significantly intense reflections | 0.072 |
| Weighted residual factors for significantly intense reflections | 0.1714 |
| Weighted residual factors for all reflections included in the refinement | 0.2071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178428 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/49. |
4024964.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024964.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024964.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024964.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024964.cif |
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