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Information card for entry 7214369
Preview
| Coordinates | 7214369.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Methyl 16-[N'-(pyridin-4-ylcarbonyl)hydrazono]- ent-beyeran-19-oate |
|---|---|
| Formula | C27 H37 N3 O3 |
| Calculated formula | C27 H37 N3 O3 |
| SMILES | C1CC[C@@]([C@H]2CC[C@@]34[C@H]([C@]12C)CC[C@@](C3)(/C(=N/NC(=O)c1ccncc1)C4)C)(C)C(=O)OC |
| Title of publication | Z’=2 crystallization of the three isomeric piridinoylhydrazone derivatives of isosteviol: Inclusion of an “extra” molecule in a unitcell as a “cost” of transferring a robust mirror-symmetrical H-bonding motif from an racemic environment into a homochiral one |
| Authors of publication | Lodochnikova, Olga; Dobrynin, Alexey B.; Andreeva, Olga V.; Strobykina, Irina Yu; Kataev, Vladimir E.; Litvinov, Igor |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| a | 8.015 ± 0.002 Å |
| b | 19.658 ± 0.005 Å |
| c | 15.418 ± 0.004 Å |
| α | 90° |
| β | 93.118 ± 0.004° |
| γ | 90° |
| Cell volume | 2425.6 ± 1.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1287 |
| Residual factor for significantly intense reflections | 0.0696 |
| Weighted residual factors for significantly intense reflections | 0.1238 |
| Weighted residual factors for all reflections included in the refinement | 0.1522 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214369.cif |
| 180474 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/43. |
7214369.cif |
| 109491 | 2014-04-15 | cif/ Adding structures of 7214366, 7214367, 7214368, 7214369, 7214370, 7214371 via cif-deposit CGI script. |
7214369.cif |
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Users of the data should acknowledge the original authors of the
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