Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4027244
Preview
| Coordinates | 4027244.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H30 F2 N2 O5 |
|---|---|
| Calculated formula | C21 H30 F2 N2 O5 |
| Title of publication | Synthesis of 5-Fluoro- and 5-Hydroxymethanoprolines via Lithiation of N-BOC-methanopyrrolidines. Constrained Cγ-Exo and Cγ-Endo Flp and Hyp Conformer Mimics |
| Authors of publication | Grant R. Krow; Matthew D. Shoulders; Ramakrishna Edupuganti; Deepa Gandla; Fang Yu; Philip E. Sonnet; Matthew Sender; Amit Choudhary; Charles DeBrosse; Charles W. Ross; Patrick Carroll; Ronald T. Raines |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 5331 - 5344 |
| a | 20.464 ± 0.003 Å |
| b | 6.1223 ± 0.0009 Å |
| c | 19.024 ± 0.003 Å |
| α | 90° |
| β | 114.916 ± 0.006° |
| γ | 90° |
| Cell volume | 2161.6 ± 0.6 Å3 |
| Cell temperature | 143 ± 1 K |
| Ambient diffraction temperature | 143 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.1687 |
| Residual factor for significantly intense reflections | 0.1252 |
| Weighted residual factors for significantly intense reflections | 0.3161 |
| Weighted residual factors for all reflections included in the refinement | 0.3533 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027244.cif |
| 178451 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72. |
4027244.cif |
| 81316 | 2013-04-15 | cif/ Adding structures of 4027244 via cif-deposit CGI script. |
4027244.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.