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Information card for entry 1501955
Preview
| Coordinates | 1501955.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H19 N O |
|---|---|
| Calculated formula | C19 H19 N O |
| SMILES | O1C2(CC2)C21CN(C2)C(c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis of novel angular spirocyclic azetidines. |
| Authors of publication | Guérot, Carine; Tchitchanov, Boris H.; Knust, Henner; Carreira, Erick M. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 4 |
| Pages of publication | 780 - 783 |
| a | 8.191 ± 0.0016 Å |
| b | 9.456 ± 0.0019 Å |
| c | 10.496 ± 0.002 Å |
| α | 95.84 ± 0.03° |
| β | 99.81 ± 0.03° |
| γ | 110.54 ± 0.03° |
| Cell volume | 738.6 ± 0.3 Å3 |
| Cell temperature | 89 ± 2 K |
| Ambient diffraction temperature | 89 ± 2 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 | 0.0576 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1464 |
| Weighted residual factors for all reflections included in the refinement | 0.1464 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.7 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1501955.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501955.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501955.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501955.cif |
| 35293 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501955 via cif-deposit CGI script. |
1501955.cif |
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Users of the data should acknowledge the original authors of the
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