Information card for entry 2018583
Common name |
PH46 (S)-(-)-methylbenzylamine salt |
Chemical name |
(1<i>S</i>)-1-Phenylethanaminium 4-{[(1<i>S</i>,2<i>S</i>)-1-hydroxy-2,3-dihydro-1<i>H</i>,1'<i>H</i>- [2,2'-biinden]-2-yl]methyl}benzoate |
Formula |
C34 H33 N O3 |
Calculated formula |
C34 H33 N O3 |
SMILES |
O=C([O-])c1ccc(cc1)C[C@@]1([C@H](O)c2ccccc2C1)C1=Cc2ccccc2C1.[NH3+][C@H](c1ccccc1)C |
Title of publication |
(1<i>S</i>)-1-Phenylethanaminium 4-{[(1<i>S</i>,2<i>S</i>)-1-hydroxy-2,3-dihydro-1<i>H</i>,1'<i>H</i>-[2,2'-biinden]-2-yl]methyl}benzoate |
Authors of publication |
Frampton, Christopher S.; Zhang, Tao; Scalabrino, Gaia A.; Frankish, Neil; Sheridan, Helen |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
8 |
Pages of publication |
o323 - o326 |
a |
11.035 ± 0.0003 Å |
b |
10.1713 ± 0.0003 Å |
c |
11.8533 ± 0.0003 Å |
α |
90° |
β |
93.678 ± 0.002° |
γ |
90° |
Cell volume |
1327.68 ± 0.06 Å3 |
Cell temperature |
100 ± 1 K |
Ambient diffraction temperature |
100 ± 1 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 |
0.0358 |
Residual factor for significantly intense reflections |
0.0354 |
Weighted residual factors for significantly intense reflections |
0.0973 |
Weighted residual factors for all reflections included in the refinement |
0.098 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.007 |
Diffraction radiation wavelength |
1.54178 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2018583.html