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Information card for entry 2207097
Preview
Coordinates | 2207097.cif |
---|---|
Structure factors | 2207097.hkl |
Original IUCr paper | HTML |
Chemical name | Diethyl 5,10-dihydro-9-methoxy-6-nitro-4,11-dioxo-cis-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 | C21 H23 N5 O10 |
Calculated formula | C21 H23 N5 O10 |
SMILES | COc1ccc(c2c1CN1C(=O)N3[C@@]4([C@@]1(C(=O)OCC)N(C2)C(=O)N4COC3)C(=O)OCC)N(=O)=O.COc1ccc(c2c1CN1C(=O)N3[C@]4([C@]1(C(=O)OCC)N(C2)C(=O)N4COC3)C(=O)OCC)N(=O)=O |
Title of publication | Diethyl 5,10-dihydro-9-methoxy-6-nitro-4,11-dioxo-<i>cis</i>-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 | Zhou, Bao-Han; Qu, Jiang-Lan; Wu, An-Xin |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2005 |
Journal volume | 61 |
Journal issue | 10 |
Pages of publication | o3297 - o3298 |
a | 9.756 ± 0.002 Å |
b | 10.608 ± 0.002 Å |
c | 11.716 ± 0.003 Å |
α | 110.123 ± 0.004° |
β | 98.754 ± 0.004° |
γ | 92.119 ± 0.004° |
Cell volume | 1120 ± 0.4 Å3 |
Cell temperature | 292 ± 2 K |
Ambient diffraction temperature | 292 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.057 |
Residual factor for significantly intense reflections | 0.0448 |
Weighted residual factors for significantly intense reflections | 0.1257 |
Weighted residual factors for all reflections included in the refinement | 0.1346 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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