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Information card for entry 4029436
Preview
Coordinates | 4029436.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32 H36 O8 |
---|---|
Calculated formula | C32 H36 O8 |
SMILES | [C@@H]12[C@@H]([C@@H]([C@H]([C@H]3[C@H]1OC1(CCCCC1)O3)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC1(CCCCC1)O2.[C@H]12[C@H]([C@H]([C@@H]([C@@H]3[C@@H]1OC1(CCCCC1)O3)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC1(CCCCC1)O2 |
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 | 23.162 ± 0.001 Å |
b | 11.5821 ± 0.0005 Å |
c | 11.2981 ± 0.0004 Å |
α | 90° |
β | 100.997 ± 0.002° |
γ | 90° |
Cell volume | 2975.2 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0879 |
Residual factor for significantly intense reflections | 0.0509 |
Weighted residual factors for significantly intense reflections | 0.1202 |
Weighted residual factors for all reflections included in the refinement | 0.1467 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4029436.html
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Users of the data should acknowledge the original authors of the
structural data.