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Information card for entry 7150809
Preview
| Coordinates | 7150809.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | in paper 2c |
|---|---|
| Formula | C35 H25 N O |
| Calculated formula | C35 H25 N O |
| SMILES | O=C([C@@]12[C@@H]3[C@H]2C(=C(c2ccccc2)c2ccccc2)[C@H]([C@H]1c1ccc(cc1)C#N)C=C3)c1ccccc1.O=C([C@]12[C@H]3[C@@H]2C(=C(c2ccccc2)c2ccccc2)[C@@H]([C@@H]1c1ccc(cc1)C#N)C=C3)c1ccccc1 |
| Title of publication | Dichotomies in microwave-assisted propargyl-isomerization‒Claisen domino sequences dependent on base strengths |
| Authors of publication | D'Souza, Daniel M.; Liao, Wei-Wei; Rominger, Frank; Müller, Thomas J. J. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2008 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 532 - 539 |
| a | 12.1762 ± 0.0002 Å |
| b | 17.4387 ± 0.0002 Å |
| c | 20.106 ± 0.0001 Å |
| α | 80.239 ± 0.001° |
| β | 73.766 ± 0.001° |
| γ | 73.137 ± 0.001° |
| Cell volume | 3904.56 ± 0.09 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0792 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1072 |
| Weighted residual factors for all reflections included in the refinement | 0.1238 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180294 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/08. |
7150809.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150809.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150809.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7150809.cif |
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