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Information card for entry 2019453
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| Coordinates | 2019453.cif |
|---|---|
| Structure factors | 2019453.hkl |
| Original IUCr paper | HTML |
| Common name | Cinnamic acid‒isoniazid (1/1) |
|---|---|
| Chemical name | Cinnamic acid‒pyridine-4-carbohydrazide (1/1) |
| Formula | C15 H15 N3 O3 |
| Calculated formula | C15 H15 N3 O3 |
| SMILES | OC(=O)/C=C/c1ccccc1.NNC(=O)c1ccncc1 |
| Title of publication | Cinnamic acid hydrogen bonds to isoniazid and <i>N</i>'-(propan-2-ylidene)isonicotinohydrazide, an <i>in situ</i> reaction product of isoniazid and acetone |
| Authors of publication | Sarcevica, Inese; Orola, Liana; Veidis, Mikelis V.; Belyakov, Sergey |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | 392 - 395 |
| a | 6.4872 ± 0.0002 Å |
| b | 8.1478 ± 0.0004 Å |
| c | 13.5603 ± 0.00011 Å |
| α | 95.1691 ± 0.0011° |
| β | 101.111 ± 0.0011° |
| γ | 98.6376 ± 0.0017° |
| Cell volume | 690.08 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0636 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1117 |
| Weighted residual factors for all reflections included in the refinement | 0.1225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181864 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019453.cif 2019453.hkl |
| 180862 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/94. |
2019453.cif 2019453.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019453.cif 2019453.hkl |
| 108746 | 2014-04-03 | cif/ hkl/ Adding structures of 2019453, 2019454 via cif-deposit CGI script. |
2019453.cif 2019453.hkl |
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