Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4030147
Preview
| Coordinates | 4030147.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H24 Cl F N O2 P |
|---|---|
| Calculated formula | C30 H24 Cl F N O2 P |
| SMILES | ClC[P@]1(=O)Oc2c([C@@H](N1[C@H](c1cccc3ccccc13)C)c1ccc(F)cc1)c1c(cc2)cccc1 |
| 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 | 8.467 ± 0.001 Å |
| b | 14.563 ± 0.001 Å |
| c | 20.469 ± 0.004 Å |
| α | 90° |
| β | 91.636 ± 0.001° |
| γ | 90° |
| Cell volume | 2522.9 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1609 |
| Residual factor for significantly intense reflections | 0.0617 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.1151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178480 (current) | 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. |
4030147.cif |
| 170212 | 2015-11-09 | cif/4: Fixing some Z values and formulae. |
4030147.cif |
| 131381 | 2015-02-07 | cif/ Updating files of 4030147, 4030148, 4030149, 4030150 Original log message: Adding full bibliography for 4030147--4030150.cif. |
4030147.cif |
| 126671 | 2014-11-08 | cif/ Adding structures of 4030147 via cif-deposit CGI script. |
4030147.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.