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Information card for entry 1549270
Preview
| Coordinates | 1549270.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H33 N O3 |
|---|---|
| Calculated formula | C32 H33 N O3 |
| SMILES | C1(=O)N([C@H]([C@@H](c2ccccc2)O1)c1ccccc1)C1=C([C@](C(C1=O)(CC)CC)(C)c1ccccc1)C |
| Title of publication | Asymmetric synthesis of multiple quaternary stereocentre-containing cyclopentyls by oxazolidinone-promoted Nazarov cyclizations. |
| Authors of publication | Volpe, Rohan; Lepage, Romain J.; White, Jonathan M.; Krenske, Elizabeth H.; Flynn, Bernard L. |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 20 |
| Pages of publication | 4644 - 4649 |
| a | 12.0961 ± 0.0004 Å |
| b | 12.0961 ± 0.0004 Å |
| c | 30.6664 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3885.8 ± 0.2 Å3 |
| Cell temperature | 130.01 ± 0.1 K |
| Ambient diffraction temperature | 130.01 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 152 |
| Hermann-Mauguin space group symbol | P 31 2 1 |
| Hall space group symbol | P 31 2" |
| Residual factor for all reflections | 0.0879 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1232 |
| Weighted residual factors for all reflections included in the refinement | 0.1439 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549270.cif |
| 228761 | 2019-11-17 | cif/ Updating files of 1549270, 1549271 Original log message: Adding full bibliography for 1549270--1549271.cif. |
1549270.cif |
| 207417 | 2018-04-20 | cif/ Adding structures of 1549270, 1549271 via cif-deposit CGI script. |
1549270.cif |
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Users of the data should acknowledge the original authors of the
structural data.