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Information card for entry 2231071
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| Coordinates | 2231071.cif |
|---|---|
| Structure factors | 2231071.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2,6,6-Tetramethyl-4-oxopiperidin-1-ium 4-chloro-3-nitrobenzoate |
|---|---|
| Formula | C16 H21 Cl N2 O5 |
| Calculated formula | C16 H21 Cl N2 O5 |
| SMILES | Clc1c(N(=O)=O)cc(cc1)C(=O)[O-].O=C1CC([NH2+]C(C1)(C)C)(C)C |
| Title of publication | 2,2,6,6-Tetramethyl-4-oxopiperidin-1-ium 4-chloro-3-nitrobenzoate |
| Authors of publication | Yamin, Bohari M.; Zulkifli, Norsakina Z. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1920 |
| a | 7.9974 ± 0.001 Å |
| b | 10.3267 ± 0.0013 Å |
| c | 11.9196 ± 0.0015 Å |
| α | 109.101 ± 0.003° |
| β | 96.785 ± 0.003° |
| γ | 104.72 ± 0.003° |
| Cell volume | 877.58 ± 0.19 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.077 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181232 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/10. |
2231071.cif 2231071.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231071.cif 2231071.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2231071.cif 2231071.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231071.cif 2231071.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. | 2231071.cif 2231071.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231071.cif 2231071.hkl |
| 26968 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231071 via cif-deposit CGI script. |
2231071.cif |
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Users of the data should acknowledge the original authors of the
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