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Information card for entry 1507489
Preview
| Coordinates | 1507489.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C30 H35 N O12 |
|---|---|
| Calculated formula | C30 H35 N O12 |
| SMILES | C1(=O)CC[C@@H](O1)[C@@H]1CC(=O)[C@H]2[C@H]([C@H]1C(=O)OC)[C@H](C[C@@]1([C@]2(CC[C@H]1COC(=O)c1ccc(cc1)N(=O)=O)O)C)OC(=O)C |
| Title of publication | Studies directed toward asymmetric synthesis of cardioactive steroids via anionic polycyclization. |
| Authors of publication | Yang, Zhixiang; Shannon, Dean; Truong, Vouy-Linh; Deslongchamps, Pierre |
| Journal of publication | Organic letters |
| Year of publication | 2002 |
| Journal volume | 4 |
| Journal issue | 26 |
| Pages of publication | 4693 - 4696 |
| a | 28.625 ± 0.003 Å |
| b | 6.7023 ± 0.0006 Å |
| c | 17.446 ± 0.002 Å |
| α | 90° |
| β | 121.459 ± 0.003° |
| γ | 90° |
| Cell volume | 2855.1 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0359 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0769 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| 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 |
|---|---|---|---|
| 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. |
1507489.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. |
1507489.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. |
1507489.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507489.cif |
| 54005 | 2012-04-20 | cif/ Adding structures of 1507489 via cif-deposit CGI script. |
1507489.cif |
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Users of the data should acknowledge the original authors of the
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