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Information card for entry 2017633
Preview
| Coordinates | 2017633.cif |
|---|---|
| Structure factors | 2017633.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-amino-4-[methyl(2-methylphenyl)amino]-11<i>H</i>-pyrimido[4,5- <i>b</i>][1,5]benzodiazepin-6-ium chloride–benzene-1,2-diamine (1/1) |
|---|---|
| Formula | C25 H27 Cl N8 |
| Calculated formula | C25 H27 Cl N8 |
| SMILES | n1c(nc(c2C=[NH+]c3ccccc3Nc12)N(c1c(cccc1)C)C)N.c1(c(cccc1)N)N.[Cl-] |
| Title of publication | 2-Amino-4-(piperidin-1-yl)-11<i>H</i>-pyrimido[4,5-<i>b</i>][1,5]benzodiazepin-6-ium chloride monohydrate and 2-amino-4-[methyl(2-methylphenyl)amino]-11<i>H</i>-pyrimido[4,5-<i>b</i>][1,5]benzodiazepin-6-ium chloride–benzene-1,2-diamine (1/1): complex sheets generated by multiple hydrogen bonds |
| Authors of publication | Quiroga, Jairo; Trilleras, Jorge; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o154 - o158 |
| a | 10.9559 ± 0.0013 Å |
| b | 11.2372 ± 0.0013 Å |
| c | 11.432 ± 0.002 Å |
| α | 102.894 ± 0.012° |
| β | 112.176 ± 0.014° |
| γ | 107.512 ± 0.01° |
| Cell volume | 1149 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.07 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.1029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017633.cif 2017633.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017633.cif 2017633.hkl |
| 180845 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/76. |
2017633.cif 2017633.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017633.cif 2017633.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017633.cif 2017633.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. | 2017633.cif 2017633.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017633.cif 2017633.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2017633.cif 2017633.hkl |
| 1146 | 2010-05-03 | cif/2/ Adding CIFs from the recent Acta Cryst. B, C and J. Appl. Cryst. deposition. |
2017633.cif |
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