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Information card for entry 2228496
Preview
| Coordinates | 2228496.cif |
|---|---|
| Structure factors | 2228496.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Adamantylmethyl 2-aminobenzoate |
|---|---|
| Formula | C18 H23 N O2 |
| Calculated formula | C18 H23 N O2 |
| SMILES | O=C(c1c(N)cccc1)OCC12CC3CC(CC(C1)C3)C2 |
| Title of publication | 1-Adamantylmethyl 2-aminobenzoate |
| Authors of publication | Kozubková, Zuzana; Rouchal, Michal; Nečas, Marek; Vícha, Robert |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3262 |
| a | 25.8665 ± 0.0019 Å |
| b | 6.4575 ± 0.0004 Å |
| c | 38.6173 ± 0.0008 Å |
| α | 90° |
| β | 106.904 ± 0.007° |
| γ | 90° |
| Cell volume | 6171.7 ± 0.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1029 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.0514 |
| Weighted residual factors for all reflections included in the refinement | 0.0606 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181205 (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 2/22/84. |
2228496.cif 2228496.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. |
2228496.cif 2228496.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228496.cif 2228496.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. | 2228496.cif 2228496.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228496.cif 2228496.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228496.cif 2228496.hkl |
| 5793 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228492, 2228493, 2228494, 2228495, 2228496, 2228497, 2228498, 2228499, 2228500, 2228501 via cif-deposit CGI script. |
2228496.cif |
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Users of the data should acknowledge the original authors of the
structural data.