Information card for entry 2234530
Chemical name |
1,5,9-trihydroxy-8-oxatetracyclo[7.7.0.0^2,7^.0^10,15^]hexadeca- 2,4,6,10(15),11,13-hexaen-16-one |
Formula |
C15 H10 O5 |
Calculated formula |
C15 H10 O5 |
SMILES |
O=C1c2ccccc2[C@@]2(O)Oc3c([C@@]12O)ccc(O)c3.O=C1c2ccccc2[C@]2(O)Oc3c([C@]12O)ccc(O)c3 |
Title of publication |
Resorcinol ninhydrin complex: 1,5,9-trihydroxy-8-oxatetracyclo[7.7.0.0^2,7^.0^10,15^]hexadeca-2,4,6,10(15),11,13-hexaen-16-one |
Authors of publication |
Devi, T. Uma; Priya, S.; Kalpana, G.; Selvanayagam, S.; Sridhar, B. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
5 |
Pages of publication |
o1323 |
a |
9.1117 ± 0.0005 Å |
b |
12.2995 ± 0.0007 Å |
c |
10.1177 ± 0.0005 Å |
α |
90° |
β |
91.837 ± 0.001° |
γ |
90° |
Cell volume |
1133.3 ± 0.11 Å3 |
Cell temperature |
292 ± 2 K |
Ambient diffraction temperature |
292 ± 2 K |
Number of distinct elements |
3 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.0419 |
Residual factor for significantly intense reflections |
0.0391 |
Weighted residual factors for significantly intense reflections |
0.1037 |
Weighted residual factors for all reflections included in the refinement |
0.1064 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.051 |
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/2234530.html