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Information card for entry 4504355
Preview
| Coordinates | 4504355.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C13 H15 N O |
|---|---|
| Calculated formula | C13 H15 N O |
| SMILES | O=C(Nc1ccccc1)C(=C\C=C\C)\C |
| Title of publication | Molecular Arrangement and Photoreaction of Sorbamides and Hexadienyl Carbamates with Various N-Substituents in the Solid State |
| Authors of publication | Mori, Yutaka; Chiba, Tsuyoshi; Odani, Toru; Matsumoto, Akikazu |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 7 |
| Pages of publication | 1356 |
| a | 9.077 ± 0.0009 Å |
| b | 13.2357 ± 0.0015 Å |
| c | 19.652 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2361 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1245 |
| Residual factor for significantly intense reflections | 0.0749 |
| Weighted residual factors for significantly intense reflections | 0.1409 |
| Weighted residual factors for all reflections included in the refinement | 0.1592 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504355.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. |
4504355.cif |
| 179578 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/43. |
4504355.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504355.cif |
| 45084 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504355 via cif-deposit CGI script. |
4504355.cif |
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Users of the data should acknowledge the original authors of the
structural data.