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Information card for entry 7151046
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| Coordinates | 7151046.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C16 H14 N2 O S |
|---|---|
| Calculated formula | C16 H14 N2 O S |
| SMILES | N1(C(=S)Nc2ccccc2C1=O)CCc1ccccc1 |
| Title of publication | Radical reactions with 3H-quinazolin-4-ones: synthesis of deoxyvasicinone, mackinazolinone, luotonin A, rutaecarpine and tryptanthrin. |
| Authors of publication | Bowman, W. Russell; Elsegood, Mark R. J.; Stein, Tobias; Weaver, George W. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2007 |
| Journal volume | 5 |
| Journal issue | 1 |
| Pages of publication | 103 - 113 |
| a | 4.6405 ± 0.0007 Å |
| b | 25.329 ± 0.004 Å |
| c | 12.191 ± 0.0017 Å |
| α | 90° |
| β | 97.047 ± 0.002° |
| γ | 90° |
| Cell volume | 1422.1 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0837 |
| Residual factor for significantly intense reflections | 0.0602 |
| Weighted residual factors for significantly intense reflections | 0.1444 |
| Weighted residual factors for all reflections included in the refinement | 0.159 |
| 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 |
|---|---|---|---|
| 202017 (current) | 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. |
7151046.cif |
| 180296 | 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 7/15/10. |
7151046.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151046.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151046.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7151046.cif |
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Users of the data should acknowledge the original authors of the
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