Information card for entry 2001401
Chemical name |
1-Methanesulfonyl-1a,2,6,6a-tetrahydro-1H,4H-[1,3]-dioxepino[5,6-b]azirine |
Formula |
C6 H11 N O4 S |
Calculated formula |
C6 H11 N O4 S |
SMILES |
S(=O)(=O)(N1[C@@H]2COCOC[C@H]12)C |
Title of publication |
1-Methanesulfonyl-1a,2,6,6a-tetrahydro-1<i>H</i>,4<i>H</i>-[1,3]dioxepino[5,6-<i>b</i>]azirine |
Authors of publication |
Vinković, M.; Dumić, M.; Kamenar, B. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
1993 |
Journal volume |
49 |
Journal issue |
9 |
Pages of publication |
1661 - 1663 |
a |
9.074 ± 0.005 Å |
b |
5.452 ± 0.004 Å |
c |
17.31 ± 0.009 Å |
α |
90° |
β |
91.17 ± 0.04° |
γ |
90° |
Cell volume |
856.2 ± 0.9 Å3 |
Cell temperature |
293 K |
Ambient diffraction temperature |
293 K |
Number of distinct elements |
5 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for significantly intense reflections |
0.042 |
Weighted residual factors for significantly intense reflections |
0.062 |
Goodness-of-fit parameter for significantly intense reflections |
0.5189 |
Diffraction radiation wavelength |
0.71069 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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https://www.crystallography.net/2001401.html