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Information card for entry 2018360
Preview
| Coordinates | 2018360.cif |
|---|---|
| Structure factors | 2018360.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 6-Chloro-3-methyl-4-(4-methylphenyl)-1-phenyl- pyrazolo[3,4-<i>b</i>]pyridine-5-carbaldehyde |
|---|---|
| Formula | C21 H16 Cl N3 O |
| Calculated formula | C21 H16 Cl N3 O |
| SMILES | n1(nc(c2c(c(c(nc12)Cl)C=O)c1ccc(cc1)C)C)c1ccccc1 |
| Title of publication | Hydrogen-bonded assembly in six closely related pyrazolo[3,4-<i>b</i>]pyridine derivatives; a simple chain, three types of chains of rings and a complex sheet structure |
| Authors of publication | Quiroga, Jairo; Díaz, Yurina; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o12 - o18 |
| a | 8.2898 ± 0.0008 Å |
| b | 9.9191 ± 0.0014 Å |
| c | 10.3666 ± 0.001 Å |
| α | 87.108 ± 0.011° |
| β | 86.808 ± 0.008° |
| γ | 85.088 ± 0.012° |
| Cell volume | 847.08 ± 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 | 0.0977 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.1077 |
| Weighted residual factors for all reflections included in the refinement | 0.1297 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
2018360.cif 2018360.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. |
2018360.cif 2018360.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. |
2018360.cif 2018360.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018360.cif 2018360.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. | 2018360.cif 2018360.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2018360.cif 2018360.hkl |
| 32401 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2018359, 2018360, 2018361, 2018362, 2018363, 2018364 via cif-deposit CGI script. |
2018360.cif |
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Users of the data should acknowledge the original authors of the
structural data.