Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1502829
Preview
| Coordinates | 1502829.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C20 H16 N2 O3 |
|---|---|
| Calculated formula | C20 H16 N2 O3 |
| SMILES | O=C1Nc2c(/C1=C(\c1c[nH]c3c1cccc3)C(=O)C)ccc(OC)c2 |
| Title of publication | Constituents of Trigonostemon chinensis. |
| Authors of publication | Zhu, Qin; Tang, Chun-Ping; Ke, Chang-Qiang; Li, Xi-Qiang; Liu, Jin; Gan, Li-She; Weiss, Hans-Christoph; Gesing, Ernst-Rudolf; Ye, Yang |
| Journal of publication | Journal of natural products |
| Year of publication | 2010 |
| Journal volume | 73 |
| Journal issue | 1 |
| Pages of publication | 40 - 44 |
| a | 9.294 ± 0.0014 Å |
| b | 11.4297 ± 0.0018 Å |
| c | 15.266 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1621.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0798 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.0653 |
| Weighted residual factors for all reflections included in the refinement | 0.0734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.876 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287926 (current) | 2023-12-01 | cif/ Corrected the misspelt variants of the '_chemical_absolute_configuration' data name in entries 1502829, 1512241, 4070388, 4071587, 4079072, 4515819, 7016382, 7020092, 7107390, 7151643, 7207221. |
1502829.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. |
1502829.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. |
1502829.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502829.cif |
| 36788 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502829 via cif-deposit CGI script. |
1502829.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.