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Information card for entry 1531034
Preview
| Coordinates | 1531034.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H22 N2 O5 |
|---|---|
| Calculated formula | C23 H22 N2 O5 |
| SMILES | O=C1N(c2c(C31Cc1c(N(C=C3C(=O)OC)C(=O)OCC)cccc1)cccc2)C |
| Title of publication | [4 + 3] Cycloadditions with Bromo-Substituted Morita-Baylis-Hillman Adducts of Isatins and N-(ortho-Chloromethyl)aryl Amides. |
| Authors of publication | Zhan, Gu; Shi, Ming-Lin; He, Qing; Du, Wei; Chen, Ying-Chun |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 19 |
| Pages of publication | 4750 - 4753 |
| a | 10.82123 ± 0.00016 Å |
| b | 22.8438 ± 0.0003 Å |
| c | 8.59627 ± 0.00014 Å |
| α | 90° |
| β | 108.437 ± 0.0016° |
| γ | 90° |
| Cell volume | 2015.91 ± 0.05 Å3 |
| Cell temperature | 290.23 ± 0.1 K |
| Ambient diffraction temperature | 290.23 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0445 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301778 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/53 Each referenced PubChem compound corresponds to the full crystal structure. |
1531034.cif |
| 160565 | 2015-10-06 | cif/ Updating files of 1531034 Original log message: Adding full bibliography for 1531034.cif. |
1531034.cif |
| 156292 | 2015-09-13 | cif/ Adding structures of 1531034 via cif-deposit CGI script. |
1531034.cif |
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Users of the data should acknowledge the original authors of the
structural data.