Information card for entry 2204105
Chemical name |
2-[7-Fluoro-3,4-dihydro-4-(3-iodoprop-2-ynyl)-3-oxo-2H-1,4-benzoxazin-6-yl]- 4,5,6,7-tetrahydro-2H-isoindole-1,3-dione |
Formula |
C19 H14 F I N2 O4 |
Calculated formula |
C19 H14 F I N2 O4 |
SMILES |
IC#CCN1C(=O)COc2c1cc(N1C(=O)C3=C(C1=O)CCCC3)c(F)c2 |
Title of publication |
2-[7-Fluoro-3,4-dihydro-4-(3-iodoprop-2-ynyl)-3-oxo-2H-1,4-benzoxazin-6-yl]- 4,5,6,7-tetrahydro-2H-isoindole-1,3-dione |
Authors of publication |
Hou, Zhong-Ke; Ren, Ye-Guo; Huang, Ming-Zhi; Song, Jian; Chen, Li-Gong |
Journal of publication |
Acta Crystallographica, Section E |
Year of publication |
2004 |
Journal volume |
60 |
Journal issue |
8 |
Pages of publication |
o1335 - o1336 |
a |
9.613 ± 0.004 Å |
b |
11.759 ± 0.005 Å |
c |
16.571 ± 0.007 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1873.1 ± 1.4 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
6 |
Space group number |
29 |
Hermann-Mauguin space group symbol |
P c a 21 |
Hall space group symbol |
P 2c -2ac |
Residual factor for all reflections |
0.0534 |
Residual factor for significantly intense reflections |
0.0299 |
Weighted residual factors for all reflections included in the refinement |
0.06 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.989 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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https://www.crystallography.net/2204105.html