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Information card for entry 4033878
Preview
| Coordinates | 4033878.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H14 O4 |
|---|---|
| Calculated formula | C28 H14 O4 |
| SMILES | c1(=O)ccc2c(o1)ccc1c2c2c3c4c5ccc(=O)oc5ccc4ccc3ccc2cc1 |
| 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 | 14.3827 ± 0.0011 Å |
| b | 9.2545 ± 0.0007 Å |
| c | 13.9386 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1855.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.119 |
| Residual factor for significantly intense reflections | 0.0633 |
| Weighted residual factors for significantly intense reflections | 0.1335 |
| Weighted residual factors for all reflections included in the refinement | 0.1572 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
4033878.cif |
| 222451 | 2019-11-04 | cif/ Adding structures of 4033878 via cif-deposit CGI script. |
4033878.cif |
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Users of the data should acknowledge the original authors of the
structural data.