Information card for entry 2019902
Common name |
Dendrocarbin A |
Chemical name |
(1<i>R</i>,5a<i>S</i>,9a<i>S</i>,9b<i>R</i>)-1-Hydroxy-6,6,9a-\ trimethyldodecahydronaphtho[1,2-<i>c</i>]furan-3-one |
Formula |
C15 H22 O3 |
Calculated formula |
C15 H22 O3 |
SMILES |
O[C@@H]1OC(=O)C2=CC[C@H]3C(CCC[C@@]3([C@@H]12)C)(C)C |
Title of publication |
A monoclinic form of dendocarbin A: a borderline case of one-dimensional isostructural polymorphism |
Authors of publication |
Paz, Cristian; Burgos, Viviana; Suarez, Sebastián; Baggio, Ricardo |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2015 |
Journal volume |
71 |
Journal issue |
4 |
a |
8.2892 ± 0.001 Å |
b |
8.3401 ± 0.0007 Å |
c |
11.0225 ± 0.0013 Å |
α |
90° |
β |
108.75 ± 0.013° |
γ |
90° |
Cell volume |
721.58 ± 0.15 Å3 |
Cell temperature |
295 ± 2 K |
Ambient diffraction temperature |
295 ± 2 K |
Number of distinct elements |
3 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.0705 |
Residual factor for significantly intense reflections |
0.0429 |
Weighted residual factors for significantly intense reflections |
0.0852 |
Weighted residual factors for all reflections included in the refinement |
0.0969 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.021 |
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/2019902.html