Information card for entry 1507194
Chemical name |
(2R,5aR,9aS)-9a-((R)-(3,5-dimethylphenyl)(methoxymethoxy)methyl)-2,6,7,8,9,9a- hexahydro-1H-2,5a-epoxybenzo[d]oxepine |
Formula |
C21 H28 O4 |
Calculated formula |
C21 H28 O4 |
SMILES |
O([C@@H]([C@@]12CCCC[C@@]31O[C@@H](OC=C3)C2)c1cc(cc(c1)C)C)COC |
Title of publication |
Diverging Pathways to Topologically Complex Polycyclic Bis-acetals and Their Ring System Interchange. |
Authors of publication |
Castillo, Rafael R.; Aquino, Maurizio; Gandara, Zoila; Safir, Imad; Elkhayat, Zobida; Retailleau, Pascal; Arseniyadis, Siméon |
Journal of publication |
Organic letters |
Year of publication |
2012 |
Journal volume |
14 |
Journal issue |
6 |
Pages of publication |
1628 - 1631 |
a |
18.037 ± 0.006 Å |
b |
7.825 ± 0.005 Å |
c |
13.631 ± 0.01 Å |
α |
90° |
β |
98.78 ± 0.02° |
γ |
90° |
Cell volume |
1901 ± 2 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
3 |
Space group number |
5 |
Hermann-Mauguin space group symbol |
C 1 2 1 |
Hall space group symbol |
C 2y |
Residual factor for all reflections |
0.0665 |
Residual factor for significantly intense reflections |
0.044 |
Weighted residual factors for significantly intense reflections |
0.1057 |
Weighted residual factors for all reflections included in the refinement |
0.1194 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.031 |
Diffraction radiation wavelength |
0.7107 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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The link is:
https://www.crystallography.net/1507194.html