Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4036630
Preview
Coordinates | 4036630.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (2E)-2-{2-[3-METHYLBUT-2-EN-1-YL)OXY]BENZYLIDENE}INDAN-1-ONE |
---|---|
Formula | C21 H20 O2 |
Calculated formula | C21 H20 O2 |
SMILES | O(c1c(cccc1)/C=C/1Cc2c(C1=O)cccc2)CC=C(C)C |
Title of publication | A Base-Catalyzed, Domino Aldol/hetero-Diels-Alder Synthesis of Tricyclic Pyrano[3,4-c]chromenes in Glycerol. |
Authors of publication | Parmar, Bhagyashri D.; Sutariya, Tushar R.; Brahmbhatt, Gaurangkumar C.; Parmar, Narsidas J.; Kant, Rajni; Gupta, Vivek K. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 12 |
Pages of publication | 4955 - 4964 |
a | 8.6924 ± 0.0005 Å |
b | 12.8173 ± 0.0008 Å |
c | 15.9368 ± 0.0012 Å |
α | 105.053 ± 0.006° |
β | 101.173 ± 0.006° |
γ | 91.003 ± 0.005° |
Cell volume | 1677.8 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.1246 |
Residual factor for significantly intense reflections | 0.056 |
Weighted residual factors for significantly intense reflections | 0.1169 |
Weighted residual factors for all reflections included in the refinement | 0.1507 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.948 |
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/4036630.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.