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Information card for entry 2017622
Preview
| Coordinates | 2017622.cif |
|---|---|
| Structure factors | 2017622.hkl |
| Original IUCr paper | HTML |
| Common name | tetradehydrohaliclonacyclamine A |
|---|---|
| Chemical name | (1S,16S,17S,31S)-3,20- Diazatetracyclo[15,15,0^1,17^,1^3,31^,1^16,20^]tetratriaconta-6,8,23,25- tetraene |
| Formula | C32 H52 N2 |
| Calculated formula | C32 H52 N2 |
| SMILES | C1CC/C=C\C=C/CCN2C[C@@H]3[C@@H]4[C@H](CCC1)CN(CC/C=C/C=C\CCCC[C@@H](C3)C2)CC4 |
| Title of publication | The 293K structure of tetradehydrohaliclonacyclamine A |
| Authors of publication | Mudianta, I. Wayan; Garson, Mary J.; Bernhardt, Paul V. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o176 - o178 |
| a | 9.8895 ± 0.0003 Å |
| b | 16.1689 ± 0.0005 Å |
| c | 18.4642 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2952.47 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 2 21 21 |
| Hall space group symbol | P 2bc 2 |
| Residual factor for all reflections | 0.0938 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1305 |
| Weighted residual factors for all reflections included in the refinement | 0.1477 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.881 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180845 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/76. |
2017622.cif 2017622.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017622.cif 2017622.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017622.cif 2017622.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017622.cif 2017622.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017622.cif 2017622.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2017622.cif 2017622.hkl |
| 1146 | 2010-05-03 | cif/2/ Adding CIFs from the recent Acta Cryst. B, C and J. Appl. Cryst. deposition. |
2017622.cif |
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