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Information card for entry 2225902
Preview
| Coordinates | 2225902.cif |
|---|---|
| Structure factors | 2225902.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-(4-Methoxyphenyl)-6-trifluoromethyl-1<i>H</i>-pyrrolo[3,2-<i>c</i>]quinoline monohydrate |
|---|---|
| Formula | C19 H15 F3 N2 O2 |
| Calculated formula | C19 H15 F3 N2 O2 |
| SMILES | n1cc2c(c3cccc(C(F)(F)F)c13)[nH]c(c2)c1ccc(cc1)OC.O |
| Title of publication | 2-(4-Methoxyphenyl)-6-trifluoromethyl-1<i>H</i>-pyrrolo[3,2-<i>c</i>]quinoline monohydrate |
| Authors of publication | Dutkiewicz, Grzegorz; Mayekar, Anil N.; Yathirajan, H. S.; Narayana, B.; Kubicki, Maciej |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 5 |
| Pages of publication | o1111 - o1112 |
| a | 13.838 ± 0.001 Å |
| b | 7.0432 ± 0.0005 Å |
| c | 17.758 ± 0.002 Å |
| α | 90° |
| β | 102.743 ± 0.008° |
| γ | 90° |
| Cell volume | 1688.1 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.1227 |
| Weighted residual factors for all reflections included in the refinement | 0.1279 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2225902.cif 2225902.hkl |
| 181180 | 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 2/22/59. |
2225902.cif 2225902.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. |
2225902.cif 2225902.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225902.cif 2225902.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. | 2225902.cif 2225902.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225902.cif 2225902.hkl |
| 1208 | 2010-06-08 | hkl/2/ Adding Fobs data for the most recent Acta Cryst. deposition. |
2225902.cif 2225902.hkl |
| 1197 | 2010-06-06 | cif/2/ Adding data from the Acta-Cryst-E-2010_05 processing directory. |
2225902.cif |
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Users of the data should acknowledge the original authors of the
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