Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1508811
Preview
| Coordinates | 1508811.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C30 H44 O5 |
|---|---|
| Calculated formula | C30 H44 O5 |
| SMILES | O=C1C([C@H]2[C@@]([C@@]34O[C@@H]3[C@@]3(O)C(=C([C@@H](CC/C=C(C(=O)O)/C)C)CC[C@]3([C@@H]4CC2)C)C)(CC1)C)(C)C |
| Title of publication | Kadcoccitones A and B, Two New 6/6/5/5-Fused Tetracyclic Triterpenoids from Kadsura coccinea. |
| Authors of publication | Liang, Cheng-Qin; Shi, Yi-Ming; Luo, Rong-Hua; Li, Xing-Yao; Gao, Zhong-Hua; Li, Xiao-Nian; Yang, Liu-Meng; Shang, Shan-Zhai; Li, Yan; Zheng, Yong-Tang; Zhang, Hong-Bin; Xiao, Wei-Lie; Sun, Han-Dong |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 24 |
| Pages of publication | 6362 - 6365 |
| a | 7.267 ± 0.0001 Å |
| b | 17.0474 ± 0.0002 Å |
| c | 21.466 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2659.28 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0507 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.1229 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| 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. |
1508811.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. |
1508811.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. |
1508811.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508811.cif |
| 72280 | 2013-01-21 | cif/ Adding structures of 1508811 via cif-deposit CGI script. |
1508811.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.