Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4037360
Preview
Coordinates | 4037360.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 4-(9H-Xanthen-9-yl)-2H-chromen-2-one |
---|---|
Formula | C22 H14 O3 |
Calculated formula | C22 H14 O3 |
SMILES | o1c(=O)cc(C2c3ccccc3Oc3ccccc23)c2ccccc12 |
Title of publication | Electroreductive Intermolecular Coupling of Coumarins with Benzophenones: Synthesis of 4-(2-Hydroxyphenyl)-5,5-diaryl-γ-butyrolactones, 2-(2,2-Diaryl-2,3-dihydrobenzofuran-3-yl)acetic Acids, and 4-(Diarylmethyl)coumarins. |
Authors of publication | Kise, Naoki; Hamada, Yusuke; Sakurai, Toshihiko |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 22 |
Pages of publication | 11043 - 11056 |
a | 8.708 ± 0.004 Å |
b | 9.023 ± 0.004 Å |
c | 10.758 ± 0.005 Å |
α | 79.51 ± 0.04° |
β | 74.7 ± 0.04° |
γ | 89.79 ± 0.03° |
Cell volume | 800.8 ± 0.7 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.1385 |
Residual factor for significantly intense reflections | 0.0725 |
Weighted residual factors for significantly intense reflections | 0.1581 |
Weighted residual factors for all reflections included in the refinement | 0.1817 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
Diffraction radiation wavelength | 0.71075 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/4037360.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.