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Information card for entry 1529848
Preview
| Coordinates | 1529848.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H20 O6 |
|---|---|
| Calculated formula | C17 H20 O6 |
| SMILES | O1C2(OCC1)[C@@H](O)[C@]1(OCCCC1)C(=O)c1cccc(OC)c21.O1C2(OCC1)[C@H](O)[C@@]1(OCCCC1)C(=O)c1cccc(OC)c21 |
| Title of publication | Synthetic Study on Naphthospironone A: Construction of Benzobicyclo[3.2.1]octene Skeleton with Oxaspirocycle. |
| Authors of publication | Sakata, Juri; Ando, Yoshio; Ohmori, Ken; Suzuki, Keisuke |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 15 |
| Pages of publication | 3746 - 3749 |
| a | 13.5566 ± 0.0009 Å |
| b | 9.9192 ± 0.0006 Å |
| c | 12.1878 ± 0.0009 Å |
| α | 90° |
| β | 114.983 ± 0.001° |
| γ | 90° |
| Cell volume | 1485.55 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0654 |
| Residual factor for significantly intense reflections | 0.0618 |
| Weighted residual factors for significantly intense reflections | 0.1477 |
| Weighted residual factors for all reflections included in the refinement | 0.1519 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529848.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529848.cif |
| 154507 | 2015-09-05 | cif/ Adding structures of 1529848 via cif-deposit CGI script. |
1529848.cif |
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Users of the data should acknowledge the original authors of the
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