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Information card for entry 4030148
Preview
| Coordinates | 4030148.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H24 Cl2 N O2 P |
|---|---|
| Calculated formula | C30 H24 Cl2 N O2 P |
| SMILES | Clc1ccc([C@@H]2N([P@@](=O)(Oc3c2c2c(cc3)cccc2)CCl)[C@H](c2cccc3ccccc23)C)cc1 |
| Title of publication | Stacked naphthyls and weak hydrogen-bond interactions govern the conformational behavior of P-resolved cyclic phosphonamides: a combined experimental and computational study. |
| Authors of publication | Capozzi, Maria Annunziata M.; Capitelli, Francesco; Bottoni, Andrea; Calvaresi, Matteo; Cardellicchio, Cosimo |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 22 |
| Pages of publication | 11101 - 11109 |
| a | 11.54 ± 0.002 Å |
| b | 14.08 ± 0.007 Å |
| c | 16.285 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2646 ± 1.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1162 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.1489 |
| Weighted residual factors for all reflections included in the refinement | 0.1778 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030148.cif |
| 178480 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/01. |
4030148.cif |
| 131381 | 2015-02-07 | cif/ Updating files of 4030147, 4030148, 4030149, 4030150 Original log message: Adding full bibliography for 4030147--4030150.cif. |
4030148.cif |
| 126672 | 2014-11-08 | cif/ Adding structures of 4030148 via cif-deposit CGI script. |
4030148.cif |
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Users of the data should acknowledge the original authors of the
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