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Information card for entry 2229035
Preview
| Coordinates | 2229035.cif |
|---|---|
| Structure factors | 2229035.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[5-(Anthracen-9-yl)-3-(4-nitrophenyl)-4,5-dihydro-1<i>H</i>-pyrazol- 1-yl]ethan-1-one |
|---|---|
| Formula | C25 H19 N3 O3 |
| Calculated formula | C25 H19 N3 O3 |
| SMILES | N1(N=C(c2ccc(cc2)N(=O)=O)CC1c1c2c(cc3c1cccc3)cccc2)C(=O)C |
| Title of publication | 1-[5-(Anthracen-9-yl)-3-(4-nitrophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethan-1-one |
| Authors of publication | Dong, Bao-Li; Wang, Ming-Liang; Li, Yong-Hua |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o386 |
| a | 22.888 ± 0.005 Å |
| b | 9.4031 ± 0.0019 Å |
| c | 8.9688 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1930.2 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0441 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Weighted residual factors for all reflections included in the refinement | 0.0967 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181211 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/90. |
2229035.cif 2229035.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229035.cif 2229035.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229035.cif 2229035.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. | 2229035.cif 2229035.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229035.cif 2229035.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229035.cif 2229035.hkl |
| 12056 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2229035 via cif-deposit CGI script. |
2229035.cif |
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Users of the data should acknowledge the original authors of the
structural data.