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Information card for entry 1502199
Preview
| Coordinates | 1502199.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C15 H22 O4 |
|---|---|
| Calculated formula | C15 H22 O4 |
| SMILES | O1[C@]2(CC[C@H]3[C@@H]([C@H]([C@@H]2CCC1=O)C(=O)O)C3(C)C)C |
| Title of publication | Volvalerelactones A and B, two new sesquiterpenoid lactones with an unprecedented skeleton from Valeriana officinalis var. latifolia. |
| Authors of publication | Wang, Peng-Cheng; Ran, Xin-Hui; Luo, Huai-Rong; Hu, Jiang-Miao; Chen, Rui; Ma, Qing-Yun; Dai, Hao-Fu; Liu, Yu-Qing; Xie, Ming-Jin; Zhou, Jun; Zhao, You-Xing |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 12 |
| Pages of publication | 3036 - 3039 |
| a | 8.4887 ± 0.0013 Å |
| b | 10.4646 ± 0.0016 Å |
| c | 16.491 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1464.9 ± 0.4 Å3 |
| Cell temperature | 571 ± 2 K |
| Ambient diffraction temperature | 571 ± 2 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 | 0.0996 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1007 |
| Weighted residual factors for all reflections included in the refinement | 0.1191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
1502199.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. |
1502199.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. |
1502199.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502199.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502199.cif |
| 35508 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502199 via cif-deposit CGI script. |
1502199.cif |
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Users of the data should acknowledge the original authors of the
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