Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2221599
Preview
Coordinates | 2221599.cif |
---|---|
Structure factors | 2221599.hkl |
Original IUCr paper | HTML |
Chemical name | Methyl 3-[ferrocenyl(hydroxy)methyl]-1-methyl-2'-oxospiro[pyrrolidine-2,3'- indoline]-3-carboxylate |
---|---|
Formula | C25 H26 Fe N2 O4 |
Calculated formula | C25 H26 Fe N2 O4 |
SMILES | [C@]1(CCN([C@@]21c1ccccc1NC2=O)C)([C@H]([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)O)C(=O)OC.[C@@]1(CCN([C@]21c1ccccc1NC2=O)C)([C@@H]([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)O)C(=O)OC |
Title of publication | Methyl 3-[ferrocenyl(hydroxy)methyl]-1-methyl-2'-oxospiro[pyrrolidine-2,3'-indoline]-3-carboxylate |
Authors of publication | Kamala, E. Theboral Sugi; Nirmala, S.; Sudha, L.; Kathiravan, S.; Raghunathan, R. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 5 |
Pages of publication | m531 - m532 |
a | 9.012 ± 0.0002 Å |
b | 24.0565 ± 0.0004 Å |
c | 9.9538 ± 0.0002 Å |
α | 90° |
β | 93.203 ± 0.001° |
γ | 90° |
Cell volume | 2154.58 ± 0.07 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0611 |
Residual factor for significantly intense reflections | 0.0398 |
Weighted residual factors for significantly intense reflections | 0.104 |
Weighted residual factors for all reflections included in the refinement | 0.1196 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2221599.html
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.