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Information card for entry 1508084
Preview
| Coordinates | 1508084.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C25 H21 Br N2 O3 |
|---|---|
| Calculated formula | C25 H21 Br N2 O3 |
| SMILES | Brc1ccc(cc1)[C@H]1N[C@H]([C@@H]([C@@]21c1ccccc1NC2=O)c1ccccc1)C(=O)OC |
| Title of publication | Highly enantioselective synthesis and cellular evaluation of spirooxindoles inspired by natural products. |
| Authors of publication | Antonchick, Andrey P.; Gerding-Reimers, Claas; Catarinella, Mario; Schürmann, Markus; Preut, Hans; Ziegler, Slava; Rauh, Daniel; Waldmann, Herbert |
| Journal of publication | Nature chemistry |
| Year of publication | 2010 |
| Journal volume | 2 |
| Journal issue | 9 |
| Pages of publication | 735 - 740 |
| a | 10.2485 ± 0.0005 Å |
| b | 11.2076 ± 0.0004 Å |
| c | 18.7161 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2149.75 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0296 |
| Residual factor for significantly intense reflections | 0.0248 |
| Weighted residual factors for significantly intense reflections | 0.0554 |
| Weighted residual factors for all reflections included in the refinement | 0.056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| 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. |
1508084.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. |
1508084.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508084.cif |
| 62630 | 2012-07-09 | cif/ Adding structures of 1508084 via cif-deposit CGI script. |
1508084.cif |
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Users of the data should acknowledge the original authors of the
structural data.