Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4027611
Preview
Coordinates | 4027611.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H20 O7 |
---|---|
Calculated formula | C15 H20 O7 |
SMILES | C=CCOC(=O)[C@@H]1[C@H]([C@@](C)(OC)O[C@]21C(=CC(=O)O2)OC)C.C=CCOC(=O)[C@H]1[C@@H]([C@](C)(OC)O[C@@]21C(=CC(=O)O2)OC)C |
Title of publication | Syntheses of Papyracillic Acids: Application of the Tandem Chain Extension-Acylation Reaction |
Authors of publication | Jennifer R. Mazzone; Charles K. Zercher |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 9171 - 9178 |
a | 9.2917 ± 0.001 Å |
b | 18.442 ± 0.002 Å |
c | 19.455 ± 0.002 Å |
α | 90° |
β | 94.085 ± 0.004° |
γ | 90° |
Cell volume | 3325.3 ± 0.6 Å3 |
Cell temperature | 300 ± 2 K |
Ambient diffraction temperature | 300 ± 2 K |
Number of distinct elements | 3 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0625 |
Residual factor for significantly intense reflections | 0.0495 |
Weighted residual factors for significantly intense reflections | 0.1361 |
Weighted residual factors for all reflections included in the refinement | 0.1502 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
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/4027611.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.