Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2201661
Preview
Coordinates | 2201661.cif |
---|---|
Structure factors | 2201661.hkl |
Original IUCr paper | HTML |
Chemical name | (1R,3R,4S)-8-phenylmenthyl(8S,9S)-8-ferrocenyl-6- methyl-1,4-dithia-6-azaspiro[4,4]nonan-9-carboxylate. |
---|---|
Formula | C34 H43 Fe N O2 S2 |
Calculated formula | C34 H43 Fe N O2 S2 |
SMILES | [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23[C@@H]3[C@H](C4(SCCS4)N(C)C3)C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)(c3ccccc3)C |
Title of publication | (1<i>R</i>,3<i>R</i>,4<i>S</i>)-8-Phenylmenthyl (8<i>S</i>,9<i>S</i>)-8-ferrocenyl-6-methyl-1,4-dithia-6-azaspiro[4,4]nonane-9-carboxylate |
Authors of publication | García-Granda, Santiago; Fernández-Rodríguez, Manuel A.; Aguilar, Enrique; Fernández-Marí, Félix |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2002 |
Journal volume | 58 |
Journal issue | 9 |
Pages of publication | m502 - m503 |
a | 8.679 ± 0.008 Å |
b | 14.784 ± 0.004 Å |
c | 23.593 ± 0.015 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3027 ± 3 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 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 | 0.0684 |
Residual factor for significantly intense reflections | 0.0536 |
Weighted residual factors for significantly intense reflections | 0.126 |
Weighted residual factors for all reflections included in the refinement | 0.1421 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
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/2201661.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.