Information card for entry 2205179
Chemical name |
(4S)-4-(Methoxycarbonylmethylaminocarbonyl)-4-(3,4,5- trimethoxybenzamido)butanoic acid |
Formula |
C18 H24 N2 O9 |
Calculated formula |
C18 H24 N2 O9 |
SMILES |
c1c(c(c(cc1C(=O)NC(CCC(=O)O)C(=O)NCC(=O)OC)OC)OC)OC |
Title of publication |
(4<i>S</i>)-4-(Methoxycarbonylmethylaminocarbonyl)-4-(3,4,5-trimethoxybenzamido)butanoic acid |
Authors of publication |
Li, Xun; Xu, Wen-Fang; Wu, Ji-Feng; Wang, Jun-Li; Yuan, Yu-Mei |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
2 |
Pages of publication |
o349 - o351 |
a |
27.665 ± 0.009 Å |
b |
5.1444 ± 0.0016 Å |
c |
13.907 ± 0.004 Å |
α |
90° |
β |
98.401 ± 0.005° |
γ |
90° |
Cell volume |
1958 ± 1 Å3 |
Cell temperature |
298 ± 2 K |
Ambient diffraction temperature |
298 ± 2 K |
Number of distinct elements |
4 |
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 |
0.0895 |
Residual factor for significantly intense reflections |
0.0606 |
Weighted residual factors for significantly intense reflections |
0.1405 |
Weighted residual factors for all reflections included in the refinement |
0.1546 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.036 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2205179.html