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Information card for entry 2229164
Preview
| Coordinates | 2229164.cif |
|---|---|
| Structure factors | 2229164.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>rac</i>-(<i>rel</i>-1<i>R</i>,2<i>R</i>,4<i>S</i>)- Spiro[bicyclo[2.2.1]heptane-2,3'-indol]-2'-amine |
|---|---|
| Formula | C14 H16 N2 |
| Calculated formula | C14 H16 N2 |
| SMILES | C1(=Nc2c([C@]31[C@@H]1CC[C@H](C3)C1)cccc2)N.C1(=Nc2c([C@@]31[C@H]1CC[C@@H](C3)C1)cccc2)N |
| Title of publication | <i>rac</i>-(<i>rel</i>-1<i>R</i>,2<i>R</i>,4<i>S</i>)-Spiro[bicyclo[2.2.1]heptane-2,3'-indol]-2'-amine |
| Authors of publication | Lemmerer, Andreas; Michael, Joseph P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o394 |
| a | 19.2145 ± 0.0014 Å |
| b | 11.3371 ± 0.0008 Å |
| c | 10.3399 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2252.4 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for all reflections included in the refinement | 0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181212 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/91. |
2229164.cif 2229164.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229164.cif 2229164.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229164.cif 2229164.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. | 2229164.cif 2229164.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229164.cif 2229164.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229164.cif 2229164.hkl |
| 12216 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229164 via cif-deposit CGI script. |
2229164.cif |
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Users of the data should acknowledge the original authors of the
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