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Information card for entry 2104802
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| Coordinates | 2104802.cif |
|---|---|
| Structure factors | 2104802.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | isopropyl Tr\:oger's base |
|---|---|
| Chemical name | 2,8-bis(i-propyl)-6H,12H-5,11-methanodibenzo[bf][1,5]diazocine |
| Formula | C21 H26 N2 |
| Calculated formula | C21 H26 N2 |
| SMILES | CC(c1ccc2c(c1)CN1CN2Cc2c1ccc(c2)C(C)C)C |
| Title of publication | Structures of alkyl-substituted Tröger's base derivatives illustrate the importance of <i>Z</i>' for packing in the absence of strong crystal synthons |
| Authors of publication | Vande Velde, Christophe M. L.; Tylleman, Benoît; Zeller, Matthias; Sergeyev, Sergey |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | 472 - 481 |
| a | 14.9437 ± 0.0017 Å |
| b | 33.259 ± 0.004 Å |
| c | 10.7536 ± 0.0012 Å |
| α | 90° |
| β | 104.713 ± 0.002° |
| γ | 90° |
| Cell volume | 5169.4 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1003 |
| Residual factor for significantly intense reflections | 0.0675 |
| Weighted residual factors for significantly intense reflections | 0.1292 |
| Weighted residual factors for all reflections included in the refinement | 0.1431 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2104802.cif 2104802.hkl |
| 180907 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/48. |
2104802.cif 2104802.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104802.cif 2104802.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104802.cif 2104802.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. | 2104802.cif 2104802.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104802.cif 2104802.hkl |
| 11721 | 2011-02-16 | cif/2/ Redepositing IUCr CIFs that were formally processed with an old version of cif_fix_values script. |
2104802.cif 2104802.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2104802.cif 2104802.hkl |
| 1552 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-B-2010_04/. |
2104802.cif |
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Users of the data should acknowledge the original authors of the
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