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Information card for entry 1503121
Preview
| Coordinates | 1503121.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Boc-{L-Leu-L-Leu-[(1S,3S)-Ac5c(OM)]}3-OMe |
|---|---|
| Formula | C63 H115 N9 O17 |
| Calculated formula | C63 H115 N9 O17 |
| SMILES | C(C)(C)(C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C[C@@H](OC)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C[C@@H](OC)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C[C@@H](OC)CC1)C(=O)OC.O.O |
| Title of publication | Stabilized alpha-helix-catalyzed enantioselective epoxidation of alpha,beta-unsaturated ketones. |
| Authors of publication | Nagano, Masanobu; Doi, Mitsunobu; Kurihara, Masaaki; Suemune, Hiroshi; Tanaka, Masakazu |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 15 |
| Pages of publication | 3564 - 3566 |
| a | 12.247 ± 0.002 Å |
| b | 15.641 ± 0.003 Å |
| c | 77.051 ± 0.015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 14760 ± 5 Å3 |
| Cell temperature | 240 ± 2 K |
| Ambient diffraction temperature | 240 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0948 |
| Residual factor for significantly intense reflections | 0.083 |
| Weighted residual factors for significantly intense reflections | 0.219 |
| Weighted residual factors for all reflections included in the refinement | 0.2274 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1503121.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503121.cif |
| 37028 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503120, 1503121, 1503122 via cif-deposit CGI script. |
1503121.cif |
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Users of the data should acknowledge the original authors of the
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