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Information card for entry 1517490
Preview
| Coordinates | 1517490.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | tert-Butyl 5-oxo-3a,4,5,9b-tetrahydro-1H-pyrrolo[2,3-c]isoquinoline-3(2H)-carboxylate |
|---|---|
| Formula | C16 H20.5 N2 O3.25 |
| Calculated formula | C16 H20.5 N2 O3.25 |
| SMILES | O=C1N[C@H]2N(CC[C@H]2c2c1cccc2)C(=O)OC(C)(C)C.O.O=C(OC(C)(C)C)N1[C@H]2NC(=O)c3ccccc3[C@H]2CC1 |
| Title of publication | Rhodium(III)-Catalyzed C-H Activation/Annulation with Vinyl Esters as an Acetylene Equivalent. |
| Authors of publication | Webb, Nicola J.; Marsden, Stephen P.; Raw, Steven A. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 18 |
| Pages of publication | 4718 - 4721 |
| a | 10.1273 ± 0.0005 Å |
| b | 12.4095 ± 0.0005 Å |
| c | 24.1328 ± 0.0009 Å |
| α | 90° |
| β | 91.343 ± 0.004° |
| γ | 90° |
| Cell volume | 3032 ± 0.2 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0594 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1063 |
| Weighted residual factors for all reflections included in the refinement | 0.1149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217633 (current) | 2019-08-21 | cif/1: Fixing Z values and formulae |
1517490.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1517490.cif |
| 124896 | 2014-10-06 | cif/ Updating files of 1517489, 1517490 Original log message: Adding full bibliography for 1517489--1517490.cif. |
1517490.cif |
| 122693 | 2014-08-31 | cif/ Adding structures of 1517489, 1517490 via cif-deposit CGI script. |
1517490.cif |
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