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Information card for entry 7156809
Preview
| Coordinates | 7156809.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H28 N2 O2 |
|---|---|
| Calculated formula | C30 H28 N2 O2 |
| Title of publication | One-pot tandem cyclisation to pyrrolo[1,2-a][1,4]benzodiazepines: a modified approach to the Pictet-Spengler reaction. |
| Authors of publication | Ali, Sk Asraf; Mondal, Suresh Kumar; Das, Tapas; Manna, Susanta Kumar; Bera, Anirban; Dafadar, Debabrata; Naskar, Sourenjit; Molla, Mijanur Rahaman; Samanta, Shubhankar |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2019 |
| Journal volume | 17 |
| Journal issue | 18 |
| Pages of publication | 4652 - 4662 |
| a | 12.47 ± 0.003 Å |
| b | 11.66 ± 0.002 Å |
| c | 16.913 ± 0.004 Å |
| α | 90° |
| β | 106.043 ± 0.008° |
| γ | 90° |
| Cell volume | 2363.4 ± 0.9 Å3 |
| Cell temperature | 158 ± 2 K |
| Ambient diffraction temperature | 158 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0751 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1389 |
| Weighted residual factors for all reflections included in the refinement | 0.1541 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7156809.cif |
| 225248 | 2019-11-08 | cif/ Updating files of 7156809 Original log message: Adding full bibliography for 7156809.cif. |
7156809.cif |
| 214786 | 2019-04-26 | cif/ Adding structures of 7156809 via cif-deposit CGI script. |
7156809.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.