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Information card for entry 2238972
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| Coordinates | 2238972.cif |
|---|---|
| Structure factors | 2238972.hkl |
| Original IUCr paper | HTML |
| Chemical name | 8-{1-[(4'-Fluoro-[1,1'-biphenyl]-4-yl)methyl]piperidin-4-yl}-3,4-dihydroquinolin-2(1<i>H</i>)-one chloroform 0.25-solvate |
|---|---|
| Formula | C27.25 H27.25 Cl0.75 F N2 O |
| Calculated formula | C27.25 H27.25 Cl0.75 F N2 O |
| Title of publication | 8-{1-[(4'-Fluoro-[1,1'-biphenyl]-4-yl)methyl]piperidin-4-yl}-3,4-dihydroquinolin-2(1<i>H</i>)-one chloroform 0.25-solvate |
| Authors of publication | Ullah, Nisar; Stoeckli-Evans, Helen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o103 - o104 |
| a | 7.6955 ± 0.0008 Å |
| b | 16.618 ± 0.002 Å |
| c | 18.224 ± 0.002 Å |
| α | 79.206 ± 0.009° |
| β | 87.563 ± 0.009° |
| γ | 83.976 ± 0.009° |
| Cell volume | 2276.1 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1212 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.692 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282214 (current) | 2023-04-03 | cif/ Corrected the format of changelog entry dates in several entries. |
2238972.cif 2238972.hkl |
| 277682 | 2022-09-06 | cif/2/23/89/ (saulius@tasmanijos-velnias) COD 2238972: added the '_atom_site_disorder_group' data item and marked the chloroform (solvent) moiety as disordered around a special position. |
2238972.cif 2238972.hkl |
| 181889 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/89. |
2238972.cif 2238972.hkl |
| 181308 | 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 2/23/89. |
2238972.cif 2238972.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. |
2238972.cif 2238972.hkl |
| 104804 | 2014-03-11 | cif/ hkl/ Adding structures of 2238972 via cif-deposit CGI script. |
2238972.cif 2238972.hkl |
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