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Information card for entry 1507825
Preview
| Coordinates | 1507825.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C12 H13 N O4 |
|---|---|
| Calculated formula | C12 H13 N O4 |
| SMILES | O=C1O[C@]23C(=C1)[C@@H]1[C@@H](ON4[C@@H]1CC[C@@H]34)[C@H](O)C2 |
| Title of publication | Virosaines A and B, two new birdcage-shaped Securinega alkaloids with an unprecedented skeleton from Flueggea virosa. |
| Authors of publication | Zhao, Bing-Xin; Wang, Ying; Zhang, Dong-Mei; Huang, Xiao-Jun; Bai, Liang-Liang; Yan, Yan; Chen, Jia-Mei; Lu, Tong-Bu; Wang, Yi-Tao; Zhang, Qing-Wen; Ye, Wen-Cai |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 3096 - 3099 |
| a | 10.1645 ± 0.0004 Å |
| b | 8.605 ± 0.0003 Å |
| c | 11.9296 ± 0.0005 Å |
| α | 90° |
| β | 96.541 ± 0.004° |
| γ | 90° |
| Cell volume | 1036.64 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0377 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1507825.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. |
1507825.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. |
1507825.cif |
| 113517 | 2014-05-13 | cif/ Updating files of 1507825 Original log message: Adding full bibliography for 1507825.cif. |
1507825.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507825.cif |
| 62313 | 2012-07-07 | cif/ Adding structures of 1507825 via cif-deposit CGI script. |
1507825.cif |
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Users of the data should acknowledge the original authors of the
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