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Information card for entry 4026509
Preview
Coordinates | 4026509.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C29 H27 N5 O14 S |
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Calculated formula | C29 H27 N5 O14 S |
SMILES | CCC[C@@H]1CC[C@@H]([C@@H](N1S(=O)(=O)c1ccc(C)cc1)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O.CCC[C@H]1CC[C@H]([C@H](N1S(=O)(=O)c1ccc(C)cc1)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O |
Title of publication | A Synthesis of Pseudoconhydrine and Its Epimer via Hydroformylation and Dihydroxylation |
Authors of publication | Roderick W. Bates; K. Sivarajan; Bernd F. Straub |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 6844 - 6848 |
a | 8.1955 ± 0.0007 Å |
b | 10.7777 ± 0.0008 Å |
c | 17.285 ± 0.0014 Å |
α | 80.839 ± 0.003° |
β | 87.076 ± 0.004° |
γ | 88.599 ± 0.003° |
Cell volume | 1505.1 ± 0.2 Å3 |
Cell temperature | 103 ± 2 K |
Ambient diffraction temperature | 103 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0972 |
Residual factor for significantly intense reflections | 0.0563 |
Weighted residual factors for significantly intense reflections | 0.1379 |
Weighted residual factors for all reflections included in the refinement | 0.1718 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
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/4026509.html
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Users of the data should acknowledge the original authors of the
structural data.