Information card for entry 2300194
Common name
prednisolone succinate
Chemical name
11β,17-dihydroxypregna-1,4-diene-3,20-dione-21-succinate
Formula
C50 H64 O16
Calculated formula
C50 H64 O16
SMILES
C1=CC(=O)C=C2[C@@]1(C)[C@H]1[C@H](C[C@]3([C@@H](CC[C@@]3(C(=O)COC(=O)CCC(=O)O)O)[C@@H]1CC2)C)O
Title of publication
<i>Ab initio</i> structure determination of a pharmaceutical compound, prednisolone succinate, from synchrotron powder data by combination of a genetic algorithm and the maximum entropy method
Authors of publication
Nishibori, Eiji; Ogura, Tadakatsu; Aoyagi, Shinobu; Sakata, Makoto
Journal of publication
Journal of Applied Crystallography
Year of publication
2008
Journal volume
41
Journal issue
2
Pages of publication
292 - 301
a
21.0262 ± 0.0003 Å
b
9.1138 ± 0.0001 Å
c
24.3796 ± 0.0003 Å
α
90°
β
98.3396 ± 0.0007°
γ
90°
Cell volume
4622.43 ± 0.1 Å3
Cell temperature
300 K
Ambient diffraction temperature
300 K
Number of distinct elements
3
Space group number
5
Hermann-Mauguin space group symbol
I 1 2 1
Hall space group symbol
I 2y
Residual factor R(I) for significantly intense reflections
0.0388
Method of determination
powder diffraction
Diffraction radiation wavelength
1.0014 Å
Diffraction radiation type
synchrotron
Has coordinates
Yes
Has disorder
No
Has Fobs
No
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