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Information card for entry 8102581
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| Coordinates | 8102581.cif |
|---|
| Chemical name | 3'''-(2,6-Dichlorophenyl)-1'-methyl-4',4'''-bis-(4-chlorophenyl)-4''',5'''- dihydroindole-3-spiro-2'-pyrrolidine-3'-spiro-1''-cyclopentane-3''-spiro- 5'''-[1,2]oxazole-2(3H),2''-dione hemihydrate |
|---|---|
| Formula | C36 H28 Cl4 N3 O3.5 |
| Calculated formula | C36 H27 Cl4 N3 O3.52 |
| Title of publication | Crystal structure of 3'''-(2,6-dichlorophenyl)-1'-methyl-4',4'''-bis(4-chlorophenyl)-4''',5'''-dihydroindole-3-spiro-2'-pyrrolidine-3'-spiro-1'- cyclopentane-3''-spiro-5'''-[1,2]oxazole-2(3H),2''-dione hemihydrate, C36H27Cl4N3O3 · 0.5H2O |
| Authors of publication | Xun Li; Xiaofang Li |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 1 |
| Pages of publication | 34 |
| a | 20.844 ± 0.004 Å |
| b | 27.28 ± 0.006 Å |
| c | 12.031 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6841 ± 2 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 45 |
| Hermann-Mauguin space group symbol | I b a 2 |
| Hall space group symbol | I 2 -2c |
| Residual factor for all reflections | 0.0789 |
| Residual factor for significantly intense reflections | 0.0733 |
| Weighted residual factors for significantly intense reflections | 0.2061 |
| Weighted residual factors for all reflections included in the refinement | 0.2118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.138 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176466 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102581.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102581.cif |
| 13320 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102581 via cif-deposit CGI script. |
8102581.cif |
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Users of the data should acknowledge the original authors of the
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