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Information card for entry 1507822
Preview
| Coordinates | 1507822.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C20 H24 Br N O2 |
|---|---|
| Calculated formula | C20 H24 Br N O2 |
| SMILES | Brc1ccc2N([C@@]34[C@@](CCC(=O)C3)(CCCC4)c2c1)CCC(=O)C |
| Title of publication | Organocatalyzed enantioselective formal [4 + 2] cycloaddition of 2,3-disubstituted indole and methyl vinyl ketone. |
| Authors of publication | Cai, Quan; You, Shu-Li |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 3040 - 3043 |
| a | 10.237 ± 0.006 Å |
| b | 7.803 ± 0.005 Å |
| c | 11.166 ± 0.006 Å |
| α | 90° |
| β | 95.959 ± 0.011° |
| γ | 90° |
| Cell volume | 887.1 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0403 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.083 |
| Weighted residual factors for all reflections included in the refinement | 0.0856 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 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. |
1507822.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. |
1507822.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. |
1507822.cif |
| 113522 | 2014-05-13 | cif/ Updating files of 1507822 Original log message: Adding full bibliography for 1507822.cif. |
1507822.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507822.cif |
| 62310 | 2012-07-07 | cif/ Adding structures of 1507822 via cif-deposit CGI script. |
1507822.cif |
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Users of the data should acknowledge the original authors of the
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