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Information card for entry 7206496
Preview
| Coordinates | 7206496.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (N'-(cycloheptylidene)isonicotinohydrazide) . (3-hydroxybenzoic acid) . (H2O) |
|---|---|
| Formula | C20 H25 N3 O5 |
| Calculated formula | C20 H25 N3 O5 |
| SMILES | c1(cc(ccc1)O)C(=O)O.c1(ccncc1)C(=O)NN=C1CCCCCC1.O |
| Title of publication | Covalent assistance in supramolecular synthesis: in situ modification and masking of the hydrogen bonding functionality of the supramolecular reagent isoniazid in co-crystals |
| Authors of publication | Lemmerer, Andreas; Bernstein, Joel; Kahlenberg, Volker |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 19 |
| Pages of publication | 5692 |
| a | 6.3127 ± 0.0004 Å |
| b | 11.4293 ± 0.0006 Å |
| c | 26.1598 ± 0.0015 Å |
| α | 90° |
| β | 91.109 ± 0.005° |
| γ | 90° |
| Cell volume | 1887.07 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0515 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1217 |
| Weighted residual factors for all reflections included in the refinement | 0.1257 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180395 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/64. |
7206496.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206496.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206496.cif |
| 27998 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7206489, 7206490, 7206491, 7206492, 7206493, 7206494, 7206495, 7206496, 7206497 via cif-deposit CGI script. |
7206496.cif |
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Users of the data should acknowledge the original authors of the
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