Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4033877
Preview
| Coordinates | 4033877.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H14 O4 |
|---|---|
| Calculated formula | C28 H14 O4 |
| SMILES | o1c(=O)ccc2c1c1c(cc2)ccc2c1c1c(cc2)ccc2c1c1oc(=O)ccc1cc2 |
| Title of publication | Coumarin-Annelated Regioisomeric Heptahelicenes: Influence of Helicity on Excited-State Properties and Chiroptical Properties. |
| Authors of publication | Mukhopadhyay, Arindam; Jana, Kanyashree; Hossen, Tousif; Sahu, Kalyanasis; Moorthy, Jarugu Narasimha |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 17 |
| Pages of publication | 10658 - 10668 |
| a | 12.278 ± 0.003 Å |
| b | 10.77 ± 0.002 Å |
| c | 15.154 ± 0.004 Å |
| α | 90° |
| β | 111.644 ± 0.008° |
| γ | 90° |
| Cell volume | 1862.6 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0977 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1483 |
| Weighted residual factors for all reflections included in the refinement | 0.1743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4033877.cif |
| 222450 | 2019-11-04 | cif/ Adding structures of 4033877 via cif-deposit CGI script. |
4033877.cif |
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.