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Information card for entry 2206995
Preview
Coordinates | 2206995.cif |
---|---|
Structure factors | 2206995.hkl |
Original IUCr paper | HTML |
Chemical name | Diethyl (11bR,11cS)-rel-5,10-dihydro-7-nitro-4,11-dioxo-1H,3H,4H,11H-2-oxa- 3a,4a,10a,11a-tetraazabenz[f]indeno[2,1,7-ija]azulene-11b,11c-dicarboxylate |
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Formula | C20 H21 N5 O9 |
Calculated formula | C20 H21 N5 O9 |
SMILES | c1(cc2c(cc1)CN1C(=O)N3[C@]4([C@]1(C(=O)OCC)N(C2)C(=O)N4COC3)C(=O)OCC)N(=O)=O.c1(cc2c(cc1)CN1C(=O)N3[C@@]4([C@@]1(C(=O)OCC)N(C2)C(=O)N4COC3)C(=O)OCC)N(=O)=O |
Title of publication | <i>rel</i>-(11b<i>R</i>,11c<i>S</i>)-Diethyl 5,10-dihydro-7-nitro-4,11-dioxo-1<i>H</i>,3<i>H</i>,4<i>H</i>,11<i>H</i>-2-oxa- 3a,4a,10a,11a-tetraazabenz[<i>f</i>]indeno[2,1,7-<i>ija</i>]azulene-11b,11c-dicarboxylate |
Authors of publication | Qin, Shuqi; Yin, Guodong |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2005 |
Journal volume | 61 |
Journal issue | 10 |
Pages of publication | o3164 - o3165 |
a | 10.0454 ± 0.0018 Å |
b | 25.564 ± 0.005 Å |
c | 8.4997 ± 0.0015 Å |
α | 90° |
β | 99.427 ± 0.003° |
γ | 90° |
Cell volume | 2153.3 ± 0.7 Å3 |
Cell temperature | 292 ± 2 K |
Ambient diffraction temperature | 292 ± 2 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 all reflections | 0.081 |
Residual factor for significantly intense reflections | 0.0647 |
Weighted residual factors for significantly intense reflections | 0.1611 |
Weighted residual factors for all reflections included in the refinement | 0.1719 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
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/2206995.html
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