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Information card for entry 4022751
Preview
| Coordinates | 4022751.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C11 H11 N O2 |
|---|---|
| Calculated formula | C11 H11 N O2 |
| SMILES | O=C1N(CC2=C1CCc1c2coc1)C |
| Title of publication | A New Route to Highly Functionalized Heterocyclic Rings |
| Authors of publication | Philip J. Parsons; Alexander J. Waters; Daryl S. Walter; Johnathan Board |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2007 |
| Journal volume | 72 |
| Pages of publication | 1395 - 1398 |
| a | 7.4907 ± 0.0004 Å |
| b | 13.1495 ± 0.0008 Å |
| c | 18.5332 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1825.5 ± 0.19 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0552 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.1094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| 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 |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4022751.cif |
| 178406 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/27. |
4022751.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022751.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022751.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4022751.cif |
| 430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4022751.cif |
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Users of the data should acknowledge the original authors of the
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