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Information card for entry 1507734
Preview
| Coordinates | 1507734.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H33 N3 O2 |
|---|---|
| Calculated formula | C24 H33 N3 O2 |
| SMILES | C1(=O)[C@]2([C@](c3ccccc3N1CCC)(C)[C@@](C2)(C#N)C)C(=O)N(CCC)CCC.C1(=O)[C@@]2([C@@](c3ccccc3N1CCC)(C)[C@](C2)(C#N)C)C(=O)N(CCC)CCC |
| Title of publication | Two-step asymmetric reaction using the frozen chirality generated by spontaneous crystallization. |
| Authors of publication | Yagishita, Fumitoshi; Mino, Takashi; Fujita, Tsutomu; Sakamoto, Masami |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 10 |
| Pages of publication | 2638 - 2641 |
| a | 7.1143 ± 0.0018 Å |
| b | 16.557 ± 0.004 Å |
| c | 18.936 ± 0.005 Å |
| α | 90° |
| β | 96.93 ± 0.003° |
| γ | 90° |
| Cell volume | 2214.2 ± 1 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.0896 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1147 |
| Weighted residual factors for all reflections included in the refinement | 0.1291 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.97 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1507734.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. |
1507734.cif |
| 113505 | 2014-05-13 | cif/ Updating files of 1507732, 1507733, 1507734, 1507735 Original log message: Adding full bibliography for 1507732--1507735.cif. |
1507734.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507734.cif |
| 59823 | 2012-06-13 | cif/ Adding structures of 1507734 via cif-deposit CGI script. |
1507734.cif |
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Users of the data should acknowledge the original authors of the
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