Information card for entry 2017632
Chemical name |
2-amino-4-(piperidin-1-yl)-11<i>H</i>-pyrimido[4,5-<i>b</i>][1,5]benzodiazepin- 6-ium chloride monohydrate |
Formula |
C16 H21 Cl N6 O |
Calculated formula |
C16 H21 Cl N6 O |
SMILES |
n1c(nc(c2C=[NH+]c3ccccc3Nc12)N1CCCCC1)N.[Cl-].O |
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 |
13.7831 ± 0.0014 Å |
b |
7.5324 ± 0.0009 Å |
c |
15.2987 ± 0.0012 Å |
α |
90° |
β |
94.925 ± 0.008° |
γ |
90° |
Cell volume |
1582.4 ± 0.3 Å3 |
Cell temperature |
120 ± 2 K |
Ambient diffraction temperature |
120 ± 2 K |
Number of distinct elements |
5 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.075 |
Residual factor for significantly intense reflections |
0.0439 |
Weighted residual factors for significantly intense reflections |
0.095 |
Weighted residual factors for all reflections included in the refinement |
0.1113 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.065 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2017632.html