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Information card for entry 2240463
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| Coordinates | 2240463.cif |
|---|---|
| Structure factors | 2240463.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Diethyl 2-amino-6-[(thiophen-3-yl)ethynyl]azulene-1,3-dicarboxylate |
|---|---|
| Formula | C22 H19 N O4 S |
| Calculated formula | C22 H19 N O4 S |
| SMILES | s1ccc(C#Cc2ccc3c(c(c(N)c3C(=O)OCC)C(=O)OCC)cc2)c1 |
| Title of publication | Crystal structure of diethyl 2-amino-6-[(thiophen-3-yl)ethynyl]azulene-1,3-dicarboxylate |
| Authors of publication | Förster, Sebastian; Seichter, Wilhelm; Weber, Edwin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | o212 - o213 |
| a | 22.2429 ± 0.0005 Å |
| b | 5.5039 ± 0.0001 Å |
| c | 32.834 ± 0.0008 Å |
| α | 90° |
| β | 102.914 ± 0.001° |
| γ | 90° |
| Cell volume | 3917.96 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1003 |
| Residual factor for significantly intense reflections | 0.0666 |
| Weighted residual factors for significantly intense reflections | 0.2047 |
| Weighted residual factors for all reflections included in the refinement | 0.2419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240463.cif 2240463.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240463.cif 2240463.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240463.cif 2240463.hkl |
| 132567 | 2015-02-28 | cif/ hkl/ Adding structures of 2240463 via cif-deposit CGI script. |
2240463.cif 2240463.hkl |
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