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Information card for entry 2232140
Preview
Coordinates | 2232140.cif |
---|---|
Structure factors | 2232140.hkl |
Original IUCr paper | HTML |
Chemical name | Methyl (9a<i>R</i>*,10<i>S</i>*,11<i>R</i>*,13a<i>S</i>*,13b<i>S</i>*)- 9-oxo-6,7,9,9a,10,11-hexahydro-5<i>H</i>,13b<i>H</i>-11,13a- epoxypyrrolo[2',1':3,4][1,4]diazepino[2,1-<i>a</i>]isoindole-10-carboxylate |
---|---|
Formula | C17 H18 N2 O4 |
Calculated formula | C17 H18 N2 O4 |
SMILES | O=C1N2CCCn3cccc3[C@H]2[C@@]23[C@H]1[C@@H]([C@@H](C=C2)O3)C(=O)OC.O=C1N2CCCn3cccc3[C@@H]2[C@]23[C@@H]1[C@H]([C@H](C=C2)O3)C(=O)OC |
Title of publication | Methyl (9a<i>R</i>*,10<i>S</i>*,11<i>R</i>*,13a<i>S</i>*,13b<i>S</i>*)-9-oxo-6,7,9,9a,10,11-hexahydro-5<i>H</i>,13b<i>H</i>-11,13a-epoxypyrrolo[2',1':3,4][1,4]diazepino[2,1-<i>a</i>]isoindole-10-carboxylate |
Authors of publication | Toze, Flavien A. A.; Airiyan, Inga K.; Nikitina, Eugeniya V.; Sorokina, Elena A.; Khrustalev, Victor N. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 11 |
Pages of publication | o2852 - o2853 |
a | 11.5817 ± 0.0012 Å |
b | 9.0152 ± 0.001 Å |
c | 14.8607 ± 0.0016 Å |
α | 90° |
β | 112.749 ± 0.002° |
γ | 90° |
Cell volume | 1430.9 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0423 |
Residual factor for significantly intense reflections | 0.0372 |
Weighted residual factors for significantly intense reflections | 0.095 |
Weighted residual factors for all reflections included in the refinement | 0.0993 |
Goodness-of-fit parameter for all reflections included in the refinement | 1 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2232140.html
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