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Information card for entry 4514913
Preview
| Coordinates | 4514913.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H23 N2 O4 S |
|---|---|
| Calculated formula | C24 H25.25 N2 O4 S |
| Title of publication | Enantioselective Synthesis of Hydantoin and Diketopiperazine-Fused Tetrahydroisoquinolines via Pictet-Spengler Reaction. |
| Authors of publication | Liu, Shih-I; Haung, Jia-Yun; Barve, Indrajeet J.; Huang, Sheng-Cih; Sun, Chung-Ming |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 4 |
| Pages of publication | 336 - 344 |
| a | 14.811 ± 0.0013 Å |
| b | 16.4734 ± 0.0014 Å |
| c | 19.615 ± 0.0016 Å |
| α | 100.872 ± 0.003° |
| β | 90.005 ± 0.004° |
| γ | 111.647 ± 0.004° |
| Cell volume | 4355.7 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0683 |
| Residual factor for significantly intense reflections | 0.0637 |
| Weighted residual factors for significantly intense reflections | 0.1616 |
| Weighted residual factors for all reflections included in the refinement | 0.1661 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220074 (current) | 2019-10-28 | cif/ Adding structures of 4514913 via cif-deposit CGI script. |
4514913.cif |
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Users of the data should acknowledge the original authors of the
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