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Information card for entry 2240832
Preview
Coordinates | 2240832.cif |
---|---|
Structure factors | 2240832.hkl |
Original IUCr paper | HTML |
Chemical name | 16-Hydroxy-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-4,5,6,9,10,11,12,13,14,15,16,17-dodecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-3(2<i>H</i>)-one |
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Formula | C30 H48 O2 |
Calculated formula | C30 H48 O2 |
SMILES | O=C1CC[C@@]2([C@@H](C1(C)C)CC=C1[C@H]2CC[C@]2([C@]1(C[C@@H](O)[C@@H]2[C@@H](C)CCC=C(C)C)C)C)C |
Title of publication | Crystal structure of 16-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-4,5,6,9,10,11,12,13,14,15,16,17-dodecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-3(2<i>H</i>)-one |
Authors of publication | Ge, Jun-Jun; Chen, Pian; Ye, Xiao-Xia |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 7 |
Pages of publication | o464 - o465 |
a | 12.436 ± 0.007 Å |
b | 13.571 ± 0.007 Å |
c | 16.159 ± 0.009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2727 ± 3 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 3 |
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 | 0.081 |
Residual factor for significantly intense reflections | 0.0584 |
Weighted residual factors for significantly intense reflections | 0.1742 |
Weighted residual factors for all reflections included in the refinement | 0.1976 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/2240832.html
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