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Information card for entry 1508789
Preview
| Coordinates | 1508789.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H17 N O5 |
|---|---|
| Calculated formula | C19 H17 N O5 |
| SMILES | c1cccc2c1CC(C2)(C(=O)c1ccc(cc1)N(=O)=O)C(=O)OCC |
| Title of publication | Direct Synthesis of Substituted Naphthalenes from 1,3-Dicarbonyl Compounds and 1,2-Bis(halomethyl)benzenes Including a Novel Rearrangement Aromatization of Benzo[c]oxepine. |
| Authors of publication | Wang, Jun-Gang; Wang, Meng; Xiang, Jia-Chen; Zhu, Yan-Ping; Xue, Wei-Jian; Wu, An-Xin |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 23 |
| Pages of publication | 6060 - 6063 |
| a | 8.0757 ± 0.0012 Å |
| b | 6.151 ± 0.0009 Å |
| c | 33.116 ± 0.005 Å |
| α | 90° |
| β | 92.33 ± 0.003° |
| γ | 90° |
| Cell volume | 1643.6 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.0842 |
| Residual factor for significantly intense reflections | 0.0618 |
| Weighted residual factors for significantly intense reflections | 0.1545 |
| Weighted residual factors for all reflections included in the refinement | 0.1745 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1508789.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508789.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508789.cif |
| 72258 | 2013-01-21 | cif/ Adding structures of 1508789 via cif-deposit CGI script. |
1508789.cif |
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Users of the data should acknowledge the original authors of the
structural data.