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Information card for entry 1506979
Preview
| Coordinates | 1506979.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H24 O7 |
|---|---|
| Calculated formula | C21 H24 O7 |
| Title of publication | Thermal and palladium-catalyzed [3 + 2] synthesis of cyclopentadienone acetals from cyclopropenone acetals and acetylenes. |
| Authors of publication | Isobe, Hiroyuki; Sato, Sota; Tanaka, Takatsugu; Tokuyama, Hidetoshi; Nakamura, Eiichi |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 20 |
| Pages of publication | 3569 - 3571 |
| a | 6.368 ± 0.0003 Å |
| b | 8.179 ± 0.0003 Å |
| c | 38.824 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2022.1 ± 0.13 Å3 |
| Cell temperature | 298 K |
| Number of distinct elements | 3 |
| 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 | 0.044 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for all reflections | 0.094 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.094 |
| Goodness-of-fit parameter for all reflections | 0.297 |
| Goodness-of-fit parameter for significantly intense reflections | 0.294 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.294 |
| 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. |
1506979.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. |
1506979.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506979.cif |
| 51584 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506977, 1506978, 1506979, 1506980, 1506981, 1506982, 1506983, 1506984, 1506985, 1506986 via cif-deposit CGI script. |
1506979.cif |
All data in the COD and the database itself are dedicated to the
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CC0
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.
Users of the data should acknowledge the original authors of the
structural data.