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Information card for entry 1507838
Preview
| Coordinates | 1507838.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C30 H26 Br N3 O4 S |
|---|---|
| Calculated formula | C30 H26 Br N3 O4 S |
| SMILES | Brc1ccc([C@@H]2N(S(=O)(=O)c3ncccc3)C=N[C@]2(C(=O)Oc2c(cc(cc2C)C)C)c2ccccc2)cc1 |
| Title of publication | Enantioselective synthesis of imidazolines with quaternary stereocenters by organocatalytic reaction of N-(heteroarenesulfonyl)imines with isocyanoacetates. |
| Authors of publication | Nakamura, Shuichi; Maeno, Yuri; Ohara, Mutsuyo; Yamamura, Akiko; Funahashi, Yasuhiro; Shibata, Norio |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 2960 - 2963 |
| a | 8.2684 ± 0.0009 Å |
| b | 15.0353 ± 0.0015 Å |
| c | 11.4331 ± 0.0012 Å |
| α | 90° |
| β | 103.699 ± 0.0013° |
| γ | 90° |
| Cell volume | 1380.9 ± 0.3 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for all reflections included in the refinement | 0.025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| 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. |
1507838.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507838.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. |
1507838.cif |
| 113513 | 2014-05-13 | cif/ Updating files of 1507838 Original log message: Adding full bibliography for 1507838.cif. |
1507838.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507838.cif |
| 62326 | 2012-07-07 | cif/ Adding structures of 1507838 via cif-deposit CGI script. |
1507838.cif |
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Users of the data should acknowledge the original authors of the
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