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Information card for entry 1507669
Preview
| Coordinates | 1507669.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C13 H14 N2 O3 |
|---|---|
| Calculated formula | C13 H14 N2 O3 |
| SMILES | N12C(=O)CN=C(OC)[C@@H]1CO[C@@H]2c1ccccc1 |
| Title of publication | Efficient entry to the [2.2.2]-diazabicyclic ring system via diastereoselective domino reaction sequence. |
| Authors of publication | Margrey, Kaila A.; Chinn, Alex J.; Laws, Stephen W.; Pike, Robert D.; Scheerer, Jonathan R. |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 10 |
| Pages of publication | 2458 - 2461 |
| a | 5.6319 ± 0.0002 Å |
| b | 8.9756 ± 0.0004 Å |
| c | 12.0986 ± 0.0005 Å |
| α | 90° |
| β | 103.23 ± 0.002° |
| γ | 90° |
| Cell volume | 595.35 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.023 |
| Residual factor for significantly intense reflections | 0.023 |
| Weighted residual factors for significantly intense reflections | 0.0627 |
| Weighted residual factors for all reflections included in the refinement | 0.0628 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1507669.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. |
1507669.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. |
1507669.cif |
| 113499 | 2014-05-13 | cif/ Updating files of 1507669, 1507670, 1507671, 1507672 Original log message: Adding full bibliography for 1507669--1507672.cif. |
1507669.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507669.cif |
| 59770 | 2012-06-13 | cif/ Adding structures of 1507669 via cif-deposit CGI script. |
1507669.cif |
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Users of the data should acknowledge the original authors of the
structural data.