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Information card for entry 2233814
Preview
| Coordinates | 2233814.cif |
|---|---|
| Structure factors | 2233814.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>rac</i>-7-[(2<i>E</i>)-But-2-enoyl]-13-chloro-<i>N</i>-cyclohexyl- 7,8-dihydro-5<i>H</i>-isochromeno[4,3-<i>c</i>]phenanthridine-8-carboxamide |
|---|---|
| Formula | C31 H29 Cl N2 O3 |
| Calculated formula | C31 H29 Cl N2 O3 |
| SMILES | Clc1c2c3c(C(N(c2c2OCc4c(c2c1)cccc4)C(=O)/C=C/C)C(=O)NC1CCCCC1)cccc3 |
| Title of publication | <i>rac</i>-7-[(2<i>E</i>)-But-2-enoyl]-13-chloro-<i>N</i>-cyclohexyl-7,8-dihydro-5<i>H</i>-isochromeno[4,3-<i>c</i>]phenanthridine-8-carboxamide |
| Authors of publication | Ye, Ning; Wu, Jin-Long |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o748 |
| a | 13.2616 ± 0.0008 Å |
| b | 13.4515 ± 0.0007 Å |
| c | 14.8338 ± 0.0009 Å |
| α | 90° |
| β | 95.067 ± 0.002° |
| γ | 90° |
| Cell volume | 2635.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 1 K |
| Ambient diffraction temperature | 296 ± 1 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 | 0.1085 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.1459 |
| Weighted residual factors for all reflections included in the refinement | 0.1973 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233814.cif 2233814.hkl |
| 181260 | 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 2/23/38. |
2233814.cif 2233814.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. |
2233814.cif 2233814.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233814.cif 2233814.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. | 2233814.cif 2233814.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233814.cif 2233814.hkl |
| 51066 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233814 via cif-deposit CGI script. |
2233814.cif |
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Users of the data should acknowledge the original authors of the
structural data.