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Information card for entry 2232424
Preview
| Coordinates | 2232424.cif |
|---|---|
| Structure factors | 2232424.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-1-(4-Benzhydrylpiperazin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one ethanol monosolvate |
|---|---|
| Formula | C32 H40 N2 O4 |
| Calculated formula | C32 H40 N2 O4 |
| SMILES | N1(C(=O)/C=C/c2cc(OCC)c(OCC)cc2)CCN(CC1)C(c1ccccc1)c1ccccc1.OCC |
| Title of publication | (<i>E</i>)-1-(4-Benzhydrylpiperazin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one ethanol monosolvate |
| Authors of publication | Zhong, Yan; Wu, Bin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2992 |
| a | 7.959 ± 0.0016 Å |
| b | 12.039 ± 0.002 Å |
| c | 16.298 ± 0.003 Å |
| α | 104.27 ± 0.03° |
| β | 100.09 ± 0.03° |
| γ | 100.02 ± 0.03° |
| Cell volume | 1450.9 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1049 |
| Residual factor for significantly intense reflections | 0.0667 |
| Weighted residual factors for significantly intense reflections | 0.1477 |
| Weighted residual factors for all reflections included in the refinement | 0.1655 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232424.cif 2232424.hkl |
| 181246 | 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 2/23/24. |
2232424.cif 2232424.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. |
2232424.cif 2232424.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232424.cif 2232424.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. | 2232424.cif 2232424.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232424.cif 2232424.hkl |
| 31082 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232424 via cif-deposit CGI script. |
2232424.cif |
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Users of the data should acknowledge the original authors of the
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