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Information card for entry 2018497
Preview
| Coordinates | 2018497.cif |
|---|---|
| Structure factors | 2018497.hkl |
| Original IUCr paper | HTML |
| Chemical name | (9<i>RS</i>,10<i>RS</i>)-8,9-bis(4-chlorobenzyl)- 10-(2-oxo-1,2-dihydroquinolin-3-yl)-5,6,9,10-tetrahydrophenanthridine |
|---|---|
| Formula | C36 H22 Cl2 N2 O4 |
| Calculated formula | C36 H22 Cl2 N2 O4 |
| SMILES | c1cccc2[nH]c(=O)c3C=C([C@@H]([C@H](c3c12)c1c(=O)[nH]c2c(c1)cccc2)C(=O)c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1.c1cccc2[nH]c(=O)c3C=C([C@H]([C@@H](c3c12)c1c(=O)[nH]c2c(c1)cccc2)C(=O)c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1 |
| Title of publication | Two closely related, and unexpected, quinolinone derivatives: a three-dimensional hydrogen-bonded framework structure and a hydrogen-bonded molecular ribbon of <i>R</i>~2~^2^(18) and <i>R</i>~4~^4^(24) rings |
| Authors of publication | Insuasty, Daniel; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o220 - o225 |
| a | 10.6771 ± 0.0019 Å |
| b | 11.5208 ± 0.0015 Å |
| c | 15.7275 ± 0.0013 Å |
| α | 83.956 ± 0.011° |
| β | 72.795 ± 0.013° |
| γ | 68.204 ± 0.014° |
| Cell volume | 1715.9 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0737 |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for significantly intense reflections | 0.1482 |
| Weighted residual factors for all reflections included in the refinement | 0.1607 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180853 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/84. |
2018497.cif 2018497.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018497.cif 2018497.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018497.cif 2018497.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. | 2018497.cif 2018497.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018497.cif 2018497.hkl |
| 61608 | 2012-07-05 | cif/ Adding structures of 2018496, 2018497 via cif-deposit CGI script. |
2018497.cif |
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Users of the data should acknowledge the original authors of the
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