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Information card for entry 2211200
Preview
Coordinates | 2211200.cif |
---|---|
Structure factors | 2211200.hkl |
Original IUCr paper | HTML |
Chemical name | Diethyl 5,10-dihydro-6-phenylethynyl-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,10<i>a</i>,11<i>a</i>-tetraazabenz[<i>f</i>]indeno[2,1,7-ija]azulene-\ 11b,11c-dicarboxylate |
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Formula | C28 H26 N4 O7 |
Calculated formula | C28 H26 N4 O7 |
SMILES | CCOC(=O)[C@@]12N3Cc4c(CN1C(=O)N1[C@]2(C(=O)OCC)N(C3=O)COC1)cccc4C#Cc1ccccc1.CCOC(=O)[C@]12N3Cc4c(CN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)COC1)cccc4C#Cc1ccccc1 |
Title of publication | Diethyl 5,10-dihydro-6-phenylethynyl-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 | Yun-Feng Chen; Yan-Fang Cui |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2006 |
Journal volume | 62 |
Journal issue | 11 |
Pages of publication | o4872 - o4873 |
a | 15.8491 ± 0.0018 Å |
b | 9.4801 ± 0.0011 Å |
c | 34.707 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5214.8 ± 1 Å3 |
Cell temperature | 292 ± 2 K |
Ambient diffraction temperature | 292 ± 2 K |
Number of distinct elements | 4 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0753 |
Residual factor for significantly intense reflections | 0.0487 |
Weighted residual factors for significantly intense reflections | 0.1271 |
Weighted residual factors for all reflections included in the refinement | 0.1462 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2211200.html
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