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Information card for entry 1513077
Preview
| Coordinates | 1513077.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H26 O7 |
|---|---|
| Calculated formula | C22 H26 O7 |
| SMILES | O1[C@@H]2C(=C\OC)/C(=O)[C@]3(C1)[C@@H](C2(C)C)[C@H](O)C(=O)[C@]12[C@H]3CC[C@H]([C@H]1O)C(=C)C2=O |
| Title of publication | Oridonin Ring A-Based Diverse Constructions of Enone Functionality: Identification of Novel Dienone Analogues Effective for Highly Aggressive Breast Cancer by Inducing Apoptosis |
| Authors of publication | Ding, Chunyong; Zhang, Yusong; Chen, Haijun; Yang, Zhengduo; Wild, Christopher; Ye, Na; Ester, Corbin D.; Xiong, Ailian; White, Mark A.; Shen, Qiang; Zhou, Jia |
| Journal of publication | Journal of Medicinal Chemistry |
| Year of publication | 2013 |
| Journal volume | 56 |
| Journal issue | 21 |
| Pages of publication | 8814 |
| a | 8.4083 ± 0.0011 Å |
| b | 10.1331 ± 0.0014 Å |
| c | 11.461 ± 0.0013 Å |
| α | 90° |
| β | 94.736 ± 0.009° |
| γ | 90° |
| Cell volume | 973.2 ± 0.2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.033 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for all reflections | 0.0878 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.0878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9813 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513077.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. |
1513077.cif |
| 91673 | 2013-12-13 | cif/ Adding structures of 1513077 via cif-deposit CGI script. |
1513077.cif |
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Users of the data should acknowledge the original authors of the
structural data.