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Information card for entry 1504840
Preview
| Coordinates | 1504840.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H31 N2 O2.5 P |
|---|---|
| Calculated formula | C29 H31 N2 O2.5 P |
| SMILES | O.[P@]1(=O)(N(C)[C@H](c2ccccc2)[C@H]2C=CC=C[C@@]12[C@@H](O)c1ccccc1)N(Cc1ccccc1)C.[P@@]1(=O)(N(C)[C@@H](c2ccccc2)[C@@H]2C=CC=C[C@]12[C@H](O)c1ccccc1)N(Cc1ccccc1)C |
| Title of publication | Dearomatizing anionic cyclization of phosphonamides. A route to phosphonic acid derivatives with antitumor properties. |
| Authors of publication | Ruiz-Gómez, Gloria; Francesch, Andrés; Iglesias, María José; López-Ortiz, Fernando; Cuevas, Carmen; Serrano-Ruiz, Manuel |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 18 |
| Pages of publication | 3981 - 3984 |
| a | 7.249 ± 0.0005 Å |
| b | 10.8247 ± 0.0008 Å |
| c | 16.9512 ± 0.0011 Å |
| α | 83.225 ± 0.002° |
| β | 89.079 ± 0.002° |
| γ | 79.998 ± 0.001° |
| Cell volume | 1300.75 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0994 |
| Residual factor for significantly intense reflections | 0.081 |
| Weighted residual factors for significantly intense reflections | 0.2015 |
| Weighted residual factors for all reflections included in the refinement | 0.217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.264 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1504840.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504840.cif |
| 42407 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504840 via cif-deposit CGI script. |
1504840.cif |
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Users of the data should acknowledge the original authors of the
structural data.