Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4027987
Preview
Coordinates | 4027987.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | none |
---|---|
Chemical name | dimethyl (1RS, 4RS, 5RS, 6SR)-spiro [(1''RS)-endo-5-(1''-benzoyl-2''-phenylethyl) bicyclo[2.2.1]hept-2-ene-exo-5,endo-6-dicarboxylate-7,1'-cyclopropane] |
Formula | C28 H28 O5 |
Calculated formula | C28 H28 O5 |
SMILES | O(C)C(=O)[C@H]1[C@@H]2C3(CC3)[C@@H](C=C2)[C@]1([C@H](C(=O)c1ccccc1)Cc1ccccc1)C(=O)OC.O(C)C(=O)[C@@H]1[C@H]2C3(CC3)[C@H](C=C2)[C@@]1([C@@H](C(=O)c1ccccc1)Cc1ccccc1)C(=O)OC |
Title of publication | Photoinduced Intramolecular Cyclopentanation vs Photoprotolytic Oxametathesis in Polycyclic Alkenes Outfitted with Conformationally Constrained Aroylmethyl Chromophores |
Authors of publication | Roman A. Valiulin; Teresa M. Arisco; Andrei G. Kutateladze |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 2012 - 2025 |
a | 8.5739 ± 0.0006 Å |
b | 9.0535 ± 0.0007 Å |
c | 16.3809 ± 0.0015 Å |
α | 99.041 ± 0.005° |
β | 93.136 ± 0.005° |
γ | 114.132 ± 0.003° |
Cell volume | 1135.98 ± 0.16 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0586 |
Residual factor for significantly intense reflections | 0.0511 |
Weighted residual factors for significantly intense reflections | 0.1592 |
Weighted residual factors for all reflections included in the refinement | 0.1723 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.918 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4027987.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.