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Information card for entry 4023206
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| Coordinates | 4023206.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | compound 2H+ |
|---|---|
| Chemical name | (3S*,5R*,7aR*,9aS*)-3,5-di(4-methoxyphenyl)perhydrocyclopenta[ij] quinolizine trifluoroacetate |
| Formula | C56 H66 Cl6 F6 N2 O8 |
| Calculated formula | C56 H66 Cl6 F6 N2 O8 |
| Title of publication | Chair to Boat Interconversion and Face to Face Interactions in Isomeric Aryl-Substituted Perhydrocyclopentaquinolizines |
| Authors of publication | Lodovico Lunazzi; Andrea Mazzanti; Shaik Rafi; H. Surya Prakash Rao |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Pages of publication | 678 - 688 |
| a | 16.6403 ± 0.0016 Å |
| b | 13.4738 ± 0.0013 Å |
| c | 25.472 ± 0.003 Å |
| α | 90° |
| β | 95.429 ± 0.002° |
| γ | 90° |
| Cell volume | 5685.4 ± 1 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0904 |
| Residual factor for significantly intense reflections | 0.0634 |
| Weighted residual factors for significantly intense reflections | 0.1957 |
| Weighted residual factors for all reflections included in the refinement | 0.21 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178411 (current) | 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 4/02/32. |
4023206.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023206.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023206.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. |
4023206.cif |
| 762 | 2009-06-20 | cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition. |
4023206.cif |
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