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Information card for entry 2236520
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| Coordinates | 2236520.cif |
|---|---|
| Structure factors | 2236520.hkl |
| Original IUCr paper | HTML |
| Common name | 9-(2-carboxy-2-cyanovinyl) julolidine or CCVJ |
|---|---|
| Chemical name | 2-Cyano-3-(2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-benzo[<i>ij</i>]quinolizin- 9-yl)prop-2-enoic acid dimethyl sulfoxide monosolvate |
| Formula | C18 H22 N2 O3 S |
| Calculated formula | C18 H22 N2 O3 S |
| SMILES | CS(=O)C.N#C/C(=C\c1cc2CCCN3c2c(c1)CCC3)C(=O)O |
| Title of publication | 2-Cyano-3-(2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-benzo[<i>ij</i>]quinolizin-9-yl)prop-2-enoic acid dimethyl sulfoxide monosolvate |
| Authors of publication | Yennawar, Hemant; He, Gang; Rumble, Christopher; Maroncelli, Mark |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3204 - o3205 |
| a | 10.215 ± 0.003 Å |
| b | 7.4588 ± 0.0019 Å |
| c | 11.819 ± 0.003 Å |
| α | 90° |
| β | 100.17 ± 0.005° |
| γ | 90° |
| Cell volume | 886.4 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0708 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1314 |
| Weighted residual factors for all reflections included in the refinement | 0.1455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181287 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/65. |
2236520.cif 2236520.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236520.cif 2236520.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236520.cif 2236520.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236520.cif 2236520.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236520.cif 2236520.hkl |
| 70096 | 2012-12-21 | cif/ Adding structures of 2236520 via cif-deposit CGI script. |
2236520.cif |
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Users of the data should acknowledge the original authors of the
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