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Information card for entry 4115596
Preview
| Coordinates | 4115596.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C26 H24 N2 O6 |
|---|---|
| Calculated formula | C26 H24 N2 O6 |
| SMILES | O=C(O)c1ccccc1C(=O)O.O=C(N)/C=C/c1ccccc1.O=C(N)/C=C/c1ccccc1 |
| Title of publication | In Situ X-ray Observation of Pedal-like Conformational Change and Dimerization of trans-Cinnamamide in Cocrystals with Phthalic Acid |
| Authors of publication | Shigeru Ohba; Hiroyuki Hosomi; Yoshikatsu Ito |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2001 |
| Journal volume | 123 |
| Pages of publication | 6349 - 6352 |
| a | 9.562 ± 0.003 Å |
| b | 17.401 ± 0.004 Å |
| c | 7.523 ± 0.003 Å |
| α | 90.82 ± 0.02° |
| β | 105.72 ± 0.02° |
| γ | 75.51 ± 0.02° |
| Cell volume | 1164.7 ± 0.7 Å3 |
| Cell temperature | 298 ± 1 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 significantly intense reflections | 0.041 |
| Weighted residual factors for all reflections included in the refinement | 0.181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4115596.cif |
| 201982 | 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. |
4115596.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4115596.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115596.cif |
| 69188 | 2012-12-04 | cif/ Adding structures of 4115596 via cif-deposit CGI script. |
4115596.cif |
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Users of the data should acknowledge the original authors of the
structural data.