Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1518641
Preview
| Coordinates | 1518641.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H18 N2 O3 |
|---|---|
| Calculated formula | C18 H18 N2 O3 |
| SMILES | [C@]123CCC(=O)n4c5ccccc5c([C@@H](C(=O)C1)N(CC2)OC)c34.[C@@]123CCC(=O)n4c5ccccc5c([C@H](C(=O)C1)N(CC2)OC)c34 |
| Title of publication | Synthetic Study toward the Misassigned (±)-Tronoharine. |
| Authors of publication | Zhong, Xue; Li, You; Zhang, Jing; Han, Fu-She |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 3 |
| Pages of publication | 720 - 723 |
| a | 8.2569 ± 0.0007 Å |
| b | 11.5402 ± 0.001 Å |
| c | 15.727 ± 0.0014 Å |
| α | 90° |
| β | 102.251 ± 0.001° |
| γ | 90° |
| Cell volume | 1464.4 ± 0.2 Å3 |
| Cell temperature | 185 ± 2 K |
| Ambient diffraction temperature | 185 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0507 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201370 (current) | 2017-09-27 | cif/ Removing the _symmetry_INT_tables_number data item with malformed values in entries 1518641, 4025490, 4067724, 4074205, 4074207, 4074208, 4104897, 4104898, 4104899, 4316344, 4316345, 4316346, 4317005, 4502875, 4502876, 4502877, 4502878, 4502879, 4502880, 4502881, 4502882, 4502883, 7014502, 7014503, 7014504, 7014505, 7014506, 7021473, 7021474, 7023369, 7023370, 7023371, 7023372, 7023373, 7023374, 7027947, 7030233, 7030234, 7030235, 7030236, 7030237, 7030238, 7105782, 7106232, 7106233, 7106234, 7106235, 7112984, 7201013, 7204257, 7204606, 7205024, 7205025, 7205026, 7205027, 7205028, 7205029, 7205030, 7207975, 7207976, 7207977, 7207978, 7218857, 7219704. The correct value for this data item is retained in the _space_group_IT_number data item. |
1518641.cif |
| 198632 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
1518641.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. |
1518641.cif |
| 132994 | 2015-03-04 | cif/ Updating files of 1518640, 1518641 Original log message: Adding full bibliography for 1518640--1518641.cif. |
1518641.cif |
| 130867 | 2015-02-04 | cif/ Adding structures of 1518641 via cif-deposit CGI script. |
1518641.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.