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Information card for entry 2236722
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| Coordinates | 2236722.cif |
|---|---|
| Structure factors | 2236722.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-(4-Fluorobenzylidene)-4'-(4-fluorophenyl)-1,1'- dimethyldispiro[piperidine-3,3'-pyrrolidine-2',3''-indoline]-4,2''-dione |
|---|---|
| Formula | C30 H27 F2 N3 O2 |
| Calculated formula | C30 H27 F2 N3 O2 |
| SMILES | Fc1ccc(/C=C/2CN(C[C@@]3([C@@]4(N(C)C[C@@H]3c3ccc(F)cc3)C(=O)Nc3ccccc43)C2=O)C)cc1.Fc1ccc(/C=C/2CN(C[C@]3([C@]4(N(C)C[C@H]3c3ccc(F)cc3)C(=O)Nc3ccccc43)C2=O)C)cc1 |
| Title of publication | 5-(4-Fluorobenzylidene)-4'-(4-fluorophenyl)-1,1'-dimethyldispiro[piperidine-3,3'-pyrrolidine-2',3''-indoline]-4,2''-dione |
| Authors of publication | Swamy, V. Rajni; Ramaswamy, S.; Srinivasan, N.; Kumar, R. Ranjith; Krishnakumar, R.V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2839 - o2840 |
| a | 27.1839 ± 0.0015 Å |
| b | 10.2809 ± 0.0005 Å |
| c | 18.7045 ± 0.0011 Å |
| α | 90° |
| β | 107.92 ± 0.01° |
| γ | 90° |
| Cell volume | 4973.8 ± 0.5 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0564 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0907 |
| Weighted residual factors for all reflections included in the refinement | 0.1 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181289 (current) | 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 2/23/67. |
2236722.cif 2236722.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. |
2236722.cif 2236722.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236722.cif 2236722.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. | 2236722.cif 2236722.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236722.cif 2236722.hkl |
| 70325 | 2012-12-21 | cif/ Adding structures of 2236722 via cif-deposit CGI script. |
2236722.cif |
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Users of the data should acknowledge the original authors of the
structural data.