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Information card for entry 7151712
Preview
| Coordinates | 7151712.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C25 H25 N O2 |
|---|---|
| Calculated formula | C25 H25 N O2 |
| SMILES | C1(c2c(c3c(CN1C(=O)OC(C)(C)C)cccc3)cccc2)c1ccccc1 |
| Title of publication | Atroposelective formation of dibenz[c,e]azepines via intramolecular direct arylation with centre-axis chirality transfer. |
| Authors of publication | Cheetham, Caroline A.; Massey, Richard S.; Pira, Silvain L.; Pritchard, Robin G.; Wallace, Timothy W. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 6 |
| Pages of publication | 1831 - 1838 |
| a | 9.4053 ± 0.0003 Å |
| b | 9.7021 ± 0.0004 Å |
| c | 21.9587 ± 0.001 Å |
| α | 90° |
| β | 92.978 ± 0.002° |
| γ | 90° |
| Cell volume | 2001.05 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1888 |
| Residual factor for significantly intense reflections | 0.0861 |
| Weighted residual factors for significantly intense reflections | 0.166 |
| Weighted residual factors for all reflections included in the refinement | 0.2154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151712.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151712.cif |
| 180303 | 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 7/15/17. |
7151712.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151712.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151712.cif |
| 15001 | 2011-03-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7151712 via cif-deposit CGI script. |
7151712.cif |
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Users of the data should acknowledge the original authors of the
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