Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4030307
Preview
| Coordinates | 4030307.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H39 F3 N6 O11 S2 |
|---|---|
| Calculated formula | C42 H39 F3 N6 O11 S2 |
| SMILES | S(=O)(=O)(n1cc2CCN([C@H](c3cc(cc1c23)[C@]1(CCNC1=O)c1ccccc1NS(=O)(=O)c1c(N(=O)=O)cccc1)C=C(C)C)C(=O)C(F)(F)F)c1ccccc1N(=O)=O.O=C(C)C.S(=O)(=O)(n1cc2CCN([C@@H](c3cc(cc1c23)[C@@]1(CCNC1=O)c1ccccc1NS(=O)(=O)c1c(N(=O)=O)cccc1)C=C(C)C)C(=O)C(F)(F)F)c1ccccc1N(=O)=O.O=C(C)C |
| Title of publication | Evolution of a Unified, Stereodivergent Approach to the Synthesis of Communesin F and Perophoramidine. |
| Authors of publication | Han, Seo-Jung; Vogt, Florian; May, Jeremy A.; Krishnan, Shyam; Gatti, Michele; Virgil, Scott C.; Stoltz, Brian M. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 80 |
| Journal issue | 1 |
| Pages of publication | 528 |
| a | 17.6754 ± 0.0007 Å |
| b | 11.5184 ± 0.0005 Å |
| c | 22.3282 ± 0.0009 Å |
| α | 90° |
| β | 110.488 ± 0.002° |
| γ | 90° |
| Cell volume | 4258.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0994 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for significantly intense reflections | 0.1142 |
| Weighted residual factors for all reflections included in the refinement | 0.122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.647 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030307.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4030307.cif |
| 178482 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03. |
4030307.cif |
| 138287 | 2015-06-05 | cif/ Updating files of 4030304, 4030305, 4030306, 4030307, 4030308, 4030309, 4030310, 4030311, 4030312, 4030313 Original log message: Adding full bibliography for 4030304--4030313.cif. |
4030307.cif |
| 128338 | 2014-12-06 | cif/ Adding structures of 4030307 via cif-deposit CGI script. |
4030307.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.