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Information card for entry 2018318
Preview
| Coordinates | 2018318.cif |
|---|---|
| Structure factors | 2018318.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-<i>tert</i>-butyl-1-(4-chlorophenyl)-4- phenylindeno[1,2-<i>b</i>]pyrazolo[4,3-<i>e</i>]pyridin-5(1<i>H</i>)-one |
|---|---|
| Formula | C29 H22 Cl N3 O |
| Calculated formula | C29 H22 Cl N3 O |
| SMILES | n1(nc(c2c(c3C(=O)c4ccccc4c3nc12)c1ccccc1)C(C)(C)C)c1ccc(Cl)cc1 |
| Title of publication | A π-stacked chain of hydrogen-bonded dimers in 3-<i>tert</i>-butyl-1-(4-chlorophenyl)-4-phenylindeno[1,2-<i>b</i>]pyrazolo[4,3-<i>e</i>]pyridin-5(1<i>H</i>)-one and a π-stacked sheet of hydrogen-bonded chains in 3-<i>tert</i>-butyl-1-(4-chlorophenyl)-4-(4-methoxyphenyl)indeno[1,2-<i>b</i>]pyrazolo[4,3-<i>e</i>]pyridin-5(1<i>H</i>)-one |
| Authors of publication | Portilla, Jaime; Lizarazo, Carolina; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o479 - o483 |
| a | 8.1014 ± 0.0005 Å |
| b | 11.3554 ± 0.001 Å |
| c | 13.5762 ± 0.0011 Å |
| α | 102.755 ± 0.007° |
| β | 90.013 ± 0.008° |
| γ | 108.268 ± 0.007° |
| Cell volume | 1153.47 ± 0.17 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 | 0.0658 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018318.cif 2018318.hkl |
| 180852 | 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 2/01/83. |
2018318.cif 2018318.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. |
2018318.cif 2018318.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018318.cif 2018318.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. | 2018318.cif 2018318.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2018318.cif 2018318.hkl |
| 31527 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2018318, 2018319 via cif-deposit CGI script. |
2018318.cif |
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