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Information card for entry 1513460
Preview
| Coordinates | 1513460.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H36 N2 O4 S |
|---|---|
| Calculated formula | C37 H36 N2 O4 S |
| SMILES | S(=O)(N[C@@]1(C(=O)N(c2c1cccc2)C(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@]1(OC(=O)C(=C1)C)C)C(C)(C)C |
| Title of publication | Asymmetric Vinylogous Mannich Reaction of Silyloxy Furans with N-tert-Butanesulfinyl Ketimines. |
| Authors of publication | Rao, V. U. Bhaskara; Jadhav, Amol P.; Garad, Dnyaneshwar; Singh, Ravi P. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 3 |
| Pages of publication | 648 - 651 |
| a | 9.2689 ± 0.0003 Å |
| b | 11.8049 ± 0.0003 Å |
| c | 29.331 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3209.35 ± 0.16 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0551 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| Weighted residual factors for all reflections included in the refinement | 0.1109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513460.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513460.cif |
| 104592 | 2014-03-11 | cif/ Adding structures of 1513460 via cif-deposit CGI script. |
1513460.cif |
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Users of the data should acknowledge the original authors of the
structural data.