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Information card for entry 2216475
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 2216475.cif |
---|---|
Structure factors | 2216475.hkl |
Original IUCr paper | HTML |
Chemical name | (11bR,11cS)-rel-Diethyl 6-bromo-9-methoxy-4,11-dioxo-5,10-dihydro- 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 Br N4 O8 |
Calculated formula | C21 H23 Br N4 O8 |
SMILES | CCOC(=O)[C@]12N3Cc4c(CN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)COC1)c(Br)ccc4OC.CCOC(=O)[C@@]12N3Cc4c(CN1C(=O)N1[C@]2(C(=O)OCC)N(C3=O)COC1)c(Br)ccc4OC |
Title of publication | (11b<i>R</i>,11c<i>S</i>)-<i>rel</i>-Diethyl 6-bromo-9-methoxy-4,11-dioxo-5,10-dihydro-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 | Jing Li; Kunru Wang; Nengfang She |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2007 |
Journal volume | 63 |
Journal issue | 12 |
Pages of publication | o4579 - o4579 |
a | 9.2246 ± 0.0006 Å |
b | 11.6031 ± 0.0008 Å |
c | 21.4749 ± 0.0015 Å |
α | 90° |
β | 95.387 ± 0.001° |
γ | 90° |
Cell volume | 2288.4 ± 0.3 Å3 |
Cell temperature | 292 ± 2 K |
Ambient diffraction temperature | 292 ± 2 K |
Number of distinct elements | 5 |
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 | 0.1 |
Residual factor for significantly intense reflections | 0.0586 |
Weighted residual factors for significantly intense reflections | 0.1311 |
Weighted residual factors for all reflections included in the refinement | 0.1429 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
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/2216475.html
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