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Information card for entry 7121751
Preview
| Coordinates | 7121751.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H23 Br N2 O6 |
|---|---|
| Calculated formula | C27 H23 Br N2 O6 |
| Title of publication | Organocatalytic synthesis of densely functionalized oxa-bridged 2,6-epoxybenzo[b][1,5]oxazocine heterocycles. |
| Authors of publication | Gurubrahamam, Ramani; Nagaraju, Koppanathi; Chen, Kwunmin |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 47 |
| Pages of publication | 6048 - 6051 |
| a | 16.1053 ± 0.0013 Å |
| b | 20.5425 ± 0.0016 Å |
| c | 16.542 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5472.8 ± 0.7 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1358 |
| Residual factor for significantly intense reflections | 0.0887 |
| Weighted residual factors for significantly intense reflections | 0.1406 |
| Weighted residual factors for all reflections included in the refinement | 0.158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121751.cif |
| 228327 | 2019-11-17 | cif/ Updating files of 7121751 Original log message: Adding full bibliography for 7121751.cif. |
7121751.cif |
| 207969 | 2018-05-25 | cif/ Adding structures of 7121751 via cif-deposit CGI script. |
7121751.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.