Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7150373
Preview
| Coordinates | 7150373.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C32 H39 N O8 |
|---|---|
| Calculated formula | C32 H39 N O8 |
| SMILES | [C@]12(CCC[C@@H]([C@@]31[C@H](N(C2)Cc1ccc(cc1)OC)OC(=C3)c1ccc(c(c1)OC)OC)C(=O)OCC)C(=O)OCC.[C@@]12(CCC[C@H]([C@]31[C@@H](N(C2)Cc1ccc(cc1)OC)OC(=C3)c1ccc(c(c1)OC)OC)C(=O)OCC)C(=O)OCC |
| Title of publication | Unprecedented photochemical induced cascading rearrangement of the 3-azabicyclo[3.3.1]nonane skeleton. |
| Authors of publication | Williams, Craig M.; Heim, Ralf; Brecknell, Douglas J.; Bernhardt, Paul V. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2004 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | 806 - 807 |
| a | 7.2889 ± 0.0008 Å |
| b | 12.26 ± 0.001 Å |
| c | 16.917 ± 0.004 Å |
| α | 99.24 ± 0.01° |
| β | 97.78 ± 0.02° |
| γ | 90.4 ± 0.01° |
| Cell volume | 1477.7 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.2611 |
| Residual factor for significantly intense reflections | 0.0776 |
| Weighted residual factors for significantly intense reflections | 0.1871 |
| Weighted residual factors for all reflections included in the refinement | 0.2736 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.961 |
| 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 |
|---|---|---|---|
| 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. |
7150373.cif |
| 180289 | 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 7/15/03. |
7150373.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150373.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150373.cif |
| 3898 | 2010-12-09 | cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line. |
7150373.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. |
7150373.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
7150373.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7150373.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
7150373.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
7150373.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.