Information card for entry 2006889
Chemical name |
(3aα,6α)-(E)-5-Chloromethylene-8,8-dichloro-6-methoxy-1,2,3,4,5,6-hexahydro- 3a,6-methanO-3aH-indene |
Formula |
C12 H13 Cl3 O |
Calculated formula |
C12 H13 Cl3 O |
SMILES |
C1CC[C@]23C\C(=C/Cl)[C@](OC)(C=C12)C3(Cl)Cl |
Title of publication |
Novel Products from the Rearrangement of Some [<i>n</i>.3.1]Propellanes |
Authors of publication |
Mackay, Maureen F.; Banwell, Martin G.; Pallich, Susanne; Phyland, James R. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
1997 |
Journal volume |
53 |
Journal issue |
12 |
Pages of publication |
2000 - 2002 |
a |
9.818 ± 0.002 Å |
b |
11.191 ± 0.001 Å |
c |
11.79 ± 0.001 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1295.4 ± 0.3 Å3 |
Cell temperature |
292 ± 2 K |
Ambient diffraction temperature |
292 ± 2 K |
Number of distinct elements |
4 |
Space group number |
19 |
Hermann-Mauguin space group symbol |
P 21 21 21 |
Hall space group symbol |
P 2ac 2ab |
Residual factor for all reflections |
0.039 |
Residual factor for significantly intense reflections |
0.037 |
Weighted residual factors for all reflections |
1.107 |
Weighted residual factors for significantly intense reflections |
1.107 |
Goodness-of-fit parameter for all reflections |
1.109 |
Goodness-of-fit parameter for significantly intense reflections |
1.109 |
Diffraction radiation wavelength |
1.5418 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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The link is:
https://www.crystallography.net/2006889.html