Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4027989
Preview
Coordinates | 4027989.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | delta-oxetane |
---|---|
Chemical name | Methyl (1RS, 3SR, 4RS, 5RS, 6SR, 9RS, 10SR)-11-oxa-3- phenyltetracyclo[4.3.1.13,5.04,9]undecane-10-carboxylate |
Formula | C18 H20 O3 |
Calculated formula | C18 H20 O3 |
SMILES | O(C)C(=O)[C@@H]1[C@H]2C[C@]3(O[C@H]4[C@@H]1CC[C@@H]2[C@@H]34)c1ccccc1.O(C)C(=O)[C@H]1[C@@H]2C[C@@]3(O[C@@H]4[C@H]1CC[C@H]2[C@H]34)c1ccccc1 |
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 | 7.8067 ± 0.0001 Å |
b | 6.1544 ± 0.0001 Å |
c | 29.8237 ± 0.0003 Å |
α | 90° |
β | 93.767 ± 0.001° |
γ | 90° |
Cell volume | 1429.8 ± 0.03 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0706 |
Residual factor for significantly intense reflections | 0.0498 |
Weighted residual factors for significantly intense reflections | 0.1211 |
Weighted residual factors for all reflections included in the refinement | 0.1327 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
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/4027989.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.