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Information card for entry 2235633
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| Coordinates | 2235633.cif |
|---|---|
| Structure factors | 2235633.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 2-(4-Bromophenyl)-<i>N</i>-[3-(1<i>H</i>-imidazol-1-yl)propyl]quinazolin-4-amine |
|---|---|
| Formula | C20 H18 Br N5 |
| Calculated formula | C20 H18 Br N5 |
| SMILES | Brc1ccc(c2nc3c(c(NCCCn4cncc4)n2)cccc3)cc1 |
| Title of publication | 2-(4-Bromophenyl)-<i>N</i>-[3-(1<i>H</i>-imidazol-1-yl)propyl]quinazolin-4-amine |
| Authors of publication | Pérez-Fehrmann, Marcia; Kesternich, Victor; Verdugo, Felipe; Christen, Philippe; Besnard, Céline |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2249 |
| a | 8.8557 ± 0.0007 Å |
| b | 9.5113 ± 0.0006 Å |
| c | 11.373 ± 0.0007 Å |
| α | 99.682 ± 0.005° |
| β | 101.432 ± 0.006° |
| γ | 97.211 ± 0.006° |
| Cell volume | 912.96 ± 0.11 Å3 |
| Cell temperature | 180 ± 0.1 K |
| Ambient diffraction temperature | 180 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0749 |
| Residual factor for significantly intense reflections | 0.0728 |
| Weighted residual factors for significantly intense reflections | 0.2136 |
| Weighted residual factors for all reflections included in the refinement | 0.2163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235633.cif 2235633.hkl |
| 181278 | 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 2/23/56. |
2235633.cif 2235633.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. |
2235633.cif 2235633.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2235633.cif 2235633.hkl |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
2235633.cif 2235633.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235633.cif 2235633.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. | 2235633.cif 2235633.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235633.cif 2235633.hkl |
| 64106 | 2012-08-11 | cif/ Adding structures of 2235633 via cif-deposit CGI script. |
2235633.cif |
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Users of the data should acknowledge the original authors of the
structural data.