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Information card for entry 1504482
Preview
| Coordinates | 1504482.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C32 H29 N3 O2 |
|---|---|
| Calculated formula | C32 H29 N3 O2 |
| SMILES | O=C(n1cncc1)[C@@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)COCc1ccccc1 |
| Title of publication | Structural characterization of an enantiomerically pure amino acid imidazolide and direct formation of the beta-lactam nucleus from an alpha-amino acid. |
| Authors of publication | Gerstenberger, Brian S.; Lin, Jinzhen; Mimieux, Yvette S.; Brown, Lauren E.; Oliver, Allen G.; Konopelski, Joseph P. |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 3 |
| Pages of publication | 369 - 372 |
| a | 11.6384 ± 0.0008 Å |
| b | 18.8748 ± 0.0013 Å |
| c | 23.44 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5149.1 ± 0.6 Å3 |
| Cell temperature | 149 ± 2 K |
| Ambient diffraction temperature | 149 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 20 |
| Hermann-Mauguin space group symbol | C 2 2 21 |
| Hall space group symbol | C 2c 2 |
| Residual factor for all reflections | 0.0438 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0799 |
| Weighted residual factors for all reflections included in the refinement | 0.0842 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 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. |
1504482.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1504482.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504482.cif |
| 42101 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504482 via cif-deposit CGI script. |
1504482.cif |
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Users of the data should acknowledge the original authors of the
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