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Information card for entry 1517935
Preview
| Coordinates | 1517935.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H33 N O7 S |
|---|---|
| Calculated formula | C19 H33 N O7 S |
| SMILES | CC(C)([C@@H]1CC[C@@](CO)(C(=O)N2[C@@H]3[C@@]4(CS2(=O)=O)CC[C@@H](C3)C4(C)C)O1)O.O |
| Title of publication | trans-2-Tritylcyclohexanol as a Chiral Auxiliary in Permanganate-Mediated Oxidative Cyclization of 2-Methylenehept-5-enoates: Application to the Synthesis of trans-(+)-Linalool Oxide. |
| Authors of publication | Al Hazmi, Ali M.; Sheikh, Nadeem S.; Bataille, Carole J. R.; Al-Hadedi, Azzam A M; Watkin, Sam V.; Luker, Tim J.; Camp, Nicholas P.; Brown, Richard C. D. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 19 |
| Pages of publication | 5104 - 5107 |
| a | 14.3472 ± 0.0014 Å |
| b | 17.3099 ± 0.0013 Å |
| c | 8.191 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2034.2 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0462 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| 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. |
1517935.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. |
1517935.cif |
| 124616 | 2014-10-06 | cif/ Adding structures of 1517935 via cif-deposit CGI script. |
1517935.cif |
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Users of the data should acknowledge the original authors of the
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