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Information card for entry 1506313
Preview
| Coordinates | 1506313.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (3S,5R,6S)-2,6,7-Trimethyl-5-phenyl-1,4-dioxa-7-azaspiro[2.5]octan-8-one |
|---|---|
| Formula | C14 H17 N O3 |
| Calculated formula | C14 H17 N O3 |
| SMILES | O1[C@@H](C)[C@]21O[C@@H]([C@@H](N(C2=O)C)C)c1ccccc1 |
| Title of publication | Enantioselective synthesis of functionalized medium-sized oxacycles. |
| Authors of publication | Pansare, Sunil V.; Adsool, Vikrant A. |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 25 |
| Pages of publication | 5897 - 5899 |
| a | 8.6454 ± 0.0012 Å |
| b | 10.7876 ± 0.0017 Å |
| c | 13.704 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1278.1 ± 0.3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0496 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1072 |
| Weighted residual factors for all reflections included in the refinement | 0.1103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| 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. |
1506313.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. |
1506313.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1506313.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506313.cif |
| 48181 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506313 via cif-deposit CGI script. |
1506313.cif |
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Users of the data should acknowledge the original authors of the
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