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Information card for entry 1505664
Preview
| Coordinates | 1505664.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C27 H24 O6 S |
|---|---|
| Calculated formula | C27 H24 O6 S |
| SMILES | S(=O)(=O)(c1cc2c(cc1)CCc1c2ccc2c1CC(C2)(C(=O)OC)C(=O)OC)c1ccccc1 |
| Title of publication | Rh-catalyzed triple allene approach to bicyclo[4.4.0]decene derivatives and its application for the stepwise synthesis of steroid-like tetracyclic skeletons. |
| Authors of publication | Lu, Ping; Ma, Shengming |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 25 |
| Pages of publication | 5319 - 5321 |
| a | 9.3539 ± 0.0011 Å |
| b | 8.0181 ± 0.0009 Å |
| c | 31.277 ± 0.004 Å |
| α | 90° |
| β | 97.27 ± 0.002° |
| γ | 90° |
| Cell volume | 2326.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1305 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1198 |
| Weighted residual factors for all reflections included in the refinement | 0.1621 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.775 |
| 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. |
1505664.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. |
1505664.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. |
1505664.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505664.cif |
| 45811 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 1505664 via cif-deposit CGI script. |
1505664.cif |
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Users of the data should acknowledge the original authors of the
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