Information card for entry 2236147
Chemical name |
3,3'-(Ethane-1,2-diyl)bis(6-methoxy-3,4-dihydro-2<i>H</i>-1,3-benzoxazine) monohydrate |
Formula |
C20 H26 N2 O5 |
Calculated formula |
C20 H26 N2 O5 |
SMILES |
COc1ccc2c(c1)CN(CO2)CCN1COc2c(C1)cc(cc2)OC.O |
Title of publication |
3,3'-(Ethane-1,2-diyl)bis(6-methoxy-3,4-dihydro-2<i>H</i>-1,3-benzoxazine) monohydrate |
Authors of publication |
Rivera, Augusto; Camacho, Jairo; Ríos-Motta, Jaime; Kučeraková, Monika; Dušek, Michal |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
9 |
Pages of publication |
o2734 |
a |
30.2999 ± 0.0009 Å |
b |
5.2132 ± 0.0002 Å |
c |
11.6058 ± 0.0004 Å |
α |
90° |
β |
91.153 ± 0.002° |
γ |
90° |
Cell volume |
1832.87 ± 0.11 Å3 |
Cell temperature |
119.9 ± 0.6 K |
Ambient diffraction temperature |
119.9 K |
Number of distinct elements |
4 |
Space group number |
15 |
Hermann-Mauguin space group symbol |
C 1 2/c 1 |
Hall space group symbol |
-C 2yc |
Residual factor for all reflections |
0.0349 |
Residual factor for significantly intense reflections |
0.03 |
Weighted residual factors for significantly intense reflections |
0.0905 |
Weighted residual factors for all reflections included in the refinement |
0.0943 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.75 |
Diffraction radiation wavelength |
1.5418 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2236147.html