Information card for entry 2012377
Chemical name |
2,3,5,6,7,8-Hexahydro-6,8-methano-7,7,8a-trimethyl-3-(1-methyl-2- oxopropylidene)-5H-1,4-benzoxazin-2-one |
Formula |
C16 H21 N O3 |
Calculated formula |
C16 H21 N O3 |
SMILES |
O=C(C(=C1/N=C2[C@](OC1=O)([C@@H]1C[C@H](C2)C1(C)C)C)/C)C |
Title of publication |
Full stereochemical understanding in a new (2<i>R</i>,3<i>R</i>,4<i>R</i>)-4-hydroxyisoleucine synthesis |
Authors of publication |
Rolland, Marc; Kassem, Tarek; Rolland, Valérie; Martinez, Jean |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2001 |
Journal volume |
57 |
Journal issue |
12 |
Pages of publication |
1415 - 1417 |
a |
8.416 ± 0.0003 Å |
b |
12.3127 ± 0.0005 Å |
c |
14.7039 ± 0.0004 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1523.67 ± 0.09 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
4 |
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 |
0.041 |
Residual factor for significantly intense reflections |
0.038 |
Weighted residual factors for significantly intense reflections |
0.098 |
Weighted residual factors for all reflections included in the refinement |
0.1 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.058 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2012377.html