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Information card for entry 4037387
Preview
Coordinates | 4037387.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | SMHIX-118C |
---|---|
Chemical name | sarpong120 |
Formula | C43 H38 Cl2 N4 O7 S2 |
Calculated formula | C43 H38 Cl2 N4 O7 S2 |
SMILES | [C@@H]1(C[C@]2(C(=O)[C@@H]3c4c(c5c(cccc5)n4S(=O)(=O)c4ccc(cc4)C)CC[C@@H]3[C@]1(C#N)O2)NC(=O)C)c1c2ccccc2n(c1)S(=O)(=O)c1ccc(cc1)C.C(Cl)Cl.[C@H]1(C[C@@]2(C(=O)[C@H]3c4c(c5c(cccc5)n4S(=O)(=O)c4ccc(cc4)C)CC[C@H]3[C@@]1(C#N)O2)NC(=O)C)c1c2ccccc2n(c1)S(=O)(=O)c1ccc(cc1)C.C(Cl)Cl |
Title of publication | Bis(1-cyanovinyl acetate) Is a Linear Precursor to 3-Oxidopyrylium Ions. |
Authors of publication | Wilkerson-Hill, Sidney Malik; Sawano, Shota; Sarpong, Richmond |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 22 |
Pages of publication | 11132 - 11144 |
a | 13.8124 ± 0.0006 Å |
b | 12.0304 ± 0.0004 Å |
c | 24.903 ± 0.0012 Å |
α | 90° |
β | 105.872 ± 0.003° |
γ | 90° |
Cell volume | 3980.3 ± 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/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0974 |
Residual factor for significantly intense reflections | 0.0846 |
Weighted residual factors for significantly intense reflections | 0.2324 |
Weighted residual factors for all reflections included in the refinement | 0.2489 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/4037387.html
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