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Information card for entry 1554891
Preview
| Coordinates | 1554891.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H21 Cl O5 |
|---|---|
| Calculated formula | C21 H21 Cl O5 |
| SMILES | Clc1ccc(cc1)[C@@H]1[C@@H]2[C@@H](O[C@](O)(C(=O)OCC)C1)Oc1c(C2)cccc1 |
| Title of publication | Organocatalytic asymmetric synthesis of both cis- and trans-configured pyrano[2,3-b]chromenes via different dehydration pathways |
| Authors of publication | Lv, Xue-Jiao; Zhao, Wei-Wei; Chen, Ying-Han; Wan, Sheng-Biao; Liu, Yan-Kai |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 12 |
| Pages of publication | 1972 |
| a | 7.229 ± 0.004 Å |
| b | 11.212 ± 0.006 Å |
| c | 22.921 ± 0.012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1857.8 ± 1.7 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| 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 | 0.1004 |
| Residual factor for significantly intense reflections | 0.0738 |
| Weighted residual factors for significantly intense reflections | 0.1835 |
| Weighted residual factors for all reflections included in the refinement | 0.2015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554891.cif |
| 238183 | 2019-11-24 | cif/ Adding structures of 1554891, 1554892, 1554893 via cif-deposit CGI script. |
1554891.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.