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Information card for entry 2240481
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| Coordinates | 2240481.cif |
|---|---|
| Structure factors | 2240481.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-Amino-<i>N</i>-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide–1,4-diazabicyclo[2.2.2]octane (2/1) |
|---|---|
| Formula | C30 H40 N10 O4 S2 |
| Calculated formula | C30 H40 N10 O4 S2 |
| SMILES | c1(NS(=O)(=O)c2ccc(N)cc2)nc(cc(C)n1)C.N12CCN(CC2)CC1.c1(NS(=O)(=O)c2ccc(N)cc2)nc(cc(C)n1)C |
| Title of publication | 4-Amino-<i>N</i>-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide–1,4-diazabicyclo[2.2.2]octane (2/1) |
| Authors of publication | Arman, Hadi D.; Kaulgud, Trupta; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1615 |
| a | 26.488 ± 0.003 Å |
| b | 9.7886 ± 0.0011 Å |
| c | 12.2163 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3167.4 ± 0.6 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.049 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.1147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 2238795 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287519 (current) | 2023-11-10 | cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46 |
2240481.cif 2240481.hkl |
| 219800 | 2019-10-28 | cif/2 Fixing Z values and formulae |
2240481.cif 2240481.hkl |
| 181904 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240481.cif 2240481.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240481.cif 2240481.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240481.cif 2240481.hkl |
| 133795 | 2015-03-11 | cif/ hkl/ Adding structures of 2240481 via cif-deposit CGI script. |
2240481.cif 2240481.hkl |
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