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Information card for entry 4026833
Preview
| Coordinates | 4026833.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | BI2 |
|---|---|
| Chemical name | 'BI2' ? |
| Formula | C29 H34 N2 O3 S |
| Calculated formula | C29 H34 N2 O3 S |
| SMILES | S(c1c(cc(cc1C)C)C)(O[C@H](c1c2c(ncc1)ccc(OC)c2)[C@H]1N2CC[C@H]([C@H](C2)C=C)C1)=O |
| Title of publication | Asymmetric Synthesis of Sulfinamides Using (-)-Quinine as Chiral Auxiliary |
| Authors of publication | Yongda Zhang; Sampada Chitale; Navneet Goyal; Guisheng Li; Zhengxu S. Han; Sherry Shen; Shengli Ma; Nelu Grinberg; Heewon Lee; Bruce Z. Lu; Chris H. Senanayake |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 690 - 695 |
| a | 12.7315 ± 0.0016 Å |
| b | 7.0769 ± 0.0009 Å |
| c | 13.982 ± 0.0018 Å |
| α | 90° |
| β | 93.502 ± 0.002° |
| γ | 90° |
| Cell volume | 1257.4 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1219 |
| Residual factor for significantly intense reflections | 0.0685 |
| Weighted residual factors for significantly intense reflections | 0.1284 |
| Weighted residual factors for all reflections included in the refinement | 0.1483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
4026833.cif |
| 178447 | 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 4/02/68. |
4026833.cif |
| 80887 | 2013-04-11 | cif/ Adding structures of 4026833 via cif-deposit CGI script. |
4026833.cif |
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Users of the data should acknowledge the original authors of the
structural data.