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Information card for entry 2232539
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| Coordinates | 2232539.cif |
|---|---|
| Structure factors | 2232539.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-4-(3,4-dimethoxyphenyl)-5,6-dihydrobenzo[<i>h</i>]quinoline-3- carbonitrile‒3-amino-1-(3,4-dimethoxyphenyl)-9,10-dihydrophenanthrene-2,4- dicarbonitrile (1/19) |
|---|---|
| Formula | C23.9 H19 N3 O2 |
| Calculated formula | C23.9 H19 N3 O2 |
| SMILES | N#Cc1c(c2ccc(c(c2)OC)OC)c2CCc3c(c2c(c1N)C#N)cccc3 |
| Title of publication | 2-Amino-4-(3,4-dimethoxyphenyl)-5,6-dihydrobenzo[<i>h</i>]quinoline-3-carbonitrile‒3-amino-1-(3,4-dimethoxyphenyl)-9,10-dihydrophenanthrene-2,4-dicarbonitrile (1/19) |
| Authors of publication | Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Faidallah, Hassan M.; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2873 |
| a | 8.9347 ± 0.0003 Å |
| b | 14.4915 ± 0.0005 Å |
| c | 14.7818 ± 0.0006 Å |
| α | 90° |
| β | 103.446 ± 0.004° |
| γ | 90° |
| Cell volume | 1861.45 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0711 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1097 |
| Weighted residual factors for all reflections included in the refinement | 0.124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181247 (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 2/23/25. |
2232539.cif 2232539.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2232539.cif 2232539.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232539.cif 2232539.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. | 2232539.cif 2232539.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232539.cif 2232539.hkl |
| 31213 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232539 via cif-deposit CGI script. |
2232539.cif |
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Users of the data should acknowledge the original authors of the
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