Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4029438
Preview
| Coordinates | 4029438.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H38 Cl2 O7 |
|---|---|
| Calculated formula | C36 H38 Cl2 O7 |
| SMILES | [C@@H]12[C@H]([C@@H]([C@H]([C@@H]3[C@H]1OC1(CCCCC1)O3)OC(=O)c1ccc3c4c1ccc1c4c(cc3)ccc1)O)OC1(CCCCC1)O2.C(Cl)Cl.[C@H]12[C@@H]([C@H]([C@@H]([C@H]3[C@@H]1OC1(CCCCC1)O3)OC(=O)c1ccc3c4c1ccc1c4c(cc3)ccc1)O)OC1(CCCCC1)O2.C(Cl)Cl |
| Title of publication | Strength from Weakness: Conformational Divergence between Solid and Solution States of Substituted Cyclitols Facilitated by CH···O Hydrogen Bonding. |
| Authors of publication | Vibhute, Amol M.; Sureshan, Kana M. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 11 |
| Pages of publication | 4892 - 4908 |
| a | 12.0165 ± 0.0003 Å |
| b | 16.3915 ± 0.0004 Å |
| c | 18.4237 ± 0.0004 Å |
| α | 114.762 ± 0.001° |
| β | 103.433 ± 0.001° |
| γ | 92.396 ± 0.001° |
| Cell volume | 3165.08 ± 0.13 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.083 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1064 |
| Weighted residual factors for all reflections included in the refinement | 0.1351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029438.cif |
| 178473 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/94. |
4029438.cif |
| 119208 | 2014-07-05 | cif/ Updating files of 4029436, 4029437, 4029438, 4029439, 4029440 Original log message: Adding full bibliography for 4029436--4029440.cif. |
4029438.cif |
| 113606 | 2014-05-13 | cif/ Adding structures of 4029438 via cif-deposit CGI script. |
4029438.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.