Information card for entry 2217550
Chemical name |
Dimethyl 5,6,11,12-tetrahydro-5,11- methanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine-2,8-diacetate |
Formula |
C21 H22 N2 O4 |
Calculated formula |
C21 H22 N2 O4 |
SMILES |
O=C(OC)Cc1ccc2N3CN(Cc2c1)c1c(C3)cc(CC(=O)OC)cc1 |
Title of publication |
Dimethyl 6<i>H</i>,12<i>H</i>-5,11-methanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine-2,8-diacetate |
Authors of publication |
Faroughi, Masoud; Jensen, Paul; Try, Andrew C. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
2 |
Pages of publication |
o500 - o500 |
a |
11.559 ± 0.001 Å |
b |
10.957 ± 0.001 Å |
c |
28.976 ± 0.003 Å |
α |
90° |
β |
100.08 ± 0.001° |
γ |
90° |
Cell volume |
3613.2 ± 0.6 Å3 |
Cell temperature |
150 ± 2 K |
Ambient diffraction temperature |
150 ± 2 K |
Number of distinct elements |
4 |
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 |
0.0847 |
Residual factor for significantly intense reflections |
0.0473 |
Weighted residual factors for significantly intense reflections |
0.114 |
Weighted residual factors for all reflections included in the refinement |
0.1383 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.008 |
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/2217550.html