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Information card for entry 8101562
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Coordinates | 8101562.cif |
---|
Formula | C11 H11 N O4 |
---|---|
Calculated formula | C11 H11 N O4 |
SMILES | c12[C@@H](OC(=O)c1cccc2)[C@H](N(=O)=O)CC.c12[C@H](OC(=O)c1cccc2)[C@@H](N(=O)=O)CC |
Title of publication | Crystal structure of 3-(1'-nitropropyl)isobenzofuran-1(3H)-one, C~11~H~11~NO~4~ |
Authors of publication | Kakou-Yao, R.; Saba, A.; Ebby, N.; Pierrot, M.; Aycard, J. P. |
Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
Year of publication | 1999 |
Journal volume | 214 |
Journal issue | 4 |
Pages of publication | 479 - 480 |
a | 8.861 ± 0.001 Å |
b | 11.794 ± 0.001 Å |
c | 10.891 ± 0.001 Å |
α | 90 ± 0.001° |
β | 103.682 ± 0.001° |
γ | 90 ± 0.001° |
Cell volume | 1105.9 ± 0.3 Å3 |
Cell temperature | 298 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 significantly intense reflections | 0.089 |
Weighted residual factors for significantly intense reflections | 0.171 |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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