Information card for entry 2015308
Common name |
perhydro-pyrrolo-benzofuran |
Chemical name |
6,6,8a-trimethyl-1-(3-pyridyl)-3a,6,7,8a-tetrahydro- 1H-[1]benzofuro[2,3-b]pyrrole-2,4(3H,5H)-dione |
Formula |
C18 H20 N2 O3 |
Calculated formula |
C18 H20 N2 O3 |
SMILES |
N1(C(=O)C[C@H]2C3=C(CC(CC3=O)(C)C)O[C@@]12C)c1cnccc1.N1(C(=O)C[C@@H]2C3=C(CC(CC3=O)(C)C)O[C@]12C)c1cnccc1 |
Title of publication |
Conformations of three heterocyclic perhydropyrrolobenzofurans and polymeric assembly <i>via</i> co-operative intermolecular C—H···O hydrogen bonds |
Authors of publication |
Yathirajan, H. S.; Narasegowda, R. S.; Lynch, D. E.; Narasimhamurthy, T.; Rathore, R. S. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
5 |
Pages of publication |
o277 - o280 |
a |
7.233 ± 0.0002 Å |
b |
9.8165 ± 0.0003 Å |
c |
11.6008 ± 0.0003 Å |
α |
78.541 ± 0.002° |
β |
78.992 ± 0.002° |
γ |
77.302 ± 0.001° |
Cell volume |
778.13 ± 0.04 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 |
0.043 |
Residual factor for significantly intense reflections |
0.0388 |
Weighted residual factors for significantly intense reflections |
0.1013 |
Weighted residual factors for all reflections included in the refinement |
0.1044 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.067 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2015308.html