Information card for entry 2204996
Chemical name |
(-)-(3a'S,4'S,9b'S,1R,2S,5R)-4'-Ethyl-3a',4',5',7',8',9b'-hexahydro-2- isopropyl-5-methyl-2'-phenylspiro[cyclohexane-1,7'-dioxino[3,2-e]isoindole]- 1',3',9'-trione |
Formula |
C27 H33 N O5 |
Calculated formula |
C27 H33 N O5 |
SMILES |
c1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC1=C2C(=O)O[C@]2(O1)[C@@H](CC[C@H](C2)C)C(C)C)CC |
Title of publication |
(‒)-(3a'<i>S</i>,4'<i>S</i>,9b'<i>S</i>,1<i>R</i>,2<i>S</i>,5<i>R</i>)-4'-Ethyl-3a',4',5',7',8',9b'-hexahydro-2-isopropyl-5-methyl-2'-phenylspiro[cyclohexane-1,7'-dioxino[3,2-<i>e</i>]isoindole]-1',3',9'-trione |
Authors of publication |
Schollmeyer, Dieter; Hoffmann, Ralf; Mattay, Jochen |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
2 |
Pages of publication |
o290 - o291 |
a |
14.31 ± 0.001 Å |
b |
13.1112 ± 0.0005 Å |
c |
26.642 ± 0.002 Å |
α |
90° |
β |
90.007 ± 0.005° |
γ |
90° |
Cell volume |
4998.6 ± 0.5 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
4 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.0712 |
Residual factor for significantly intense reflections |
0.0506 |
Weighted residual factors for significantly intense reflections |
0.137 |
Weighted residual factors for all reflections included in the refinement |
0.1541 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.033 |
Diffraction radiation wavelength |
1.54178 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/2204996.html