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Information card for entry 7123183
Preview
| Coordinates | 7123183.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H31 N3 O2 |
|---|---|
| Calculated formula | C32 H31 N3 O2 |
| Title of publication | A Route to a Cyclobutane-Linked Double-Looped System via a Helical Macrocycle |
| Authors of publication | Klajn, Jan; Stawski, Wojciech; Chmielewski, Piotr Jan; Cybińska, Joanna; Pawlicki, Miłosz |
| Journal of publication | Chemical Communications |
| Year of publication | 2019 |
| a | 9.479 ± 0.0004 Å |
| b | 11.2211 ± 0.0004 Å |
| c | 12.2882 ± 0.0005 Å |
| α | 83.194 ± 0.003° |
| β | 81.408 ± 0.003° |
| γ | 88.438 ± 0.003° |
| Cell volume | 1283.2 ± 0.09 Å3 |
| Cell temperature | 94.97 ± 0.12 K |
| Ambient diffraction temperature | 94.97 ± 0.12 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0654 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1104 |
| Weighted residual factors for all reflections included in the refinement | 0.1197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| 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. |
7123183.cif |
| 214303 | 2019-03-24 | cif/ Adding structures of 7123179, 7123180, 7123181, 7123182, 7123183, 7123184, 7123185, 7123186 via cif-deposit CGI script. |
7123183.cif |
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Users of the data should acknowledge the original authors of the
structural data.