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Information card for entry 2229886
Preview
| Coordinates | 2229886.cif |
|---|---|
| Structure factors | 2229886.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5''-(4-Chlorobenzylidene)-4'-(4-chlorophenyl)-5-fluoro-1',1''-dimethylindoline- 3-spiro-2'-pyrrolidine-3'-spiro-3''-piperidine-2,4''-dione |
|---|---|
| Formula | C30 H26 Cl2 F N3 O2 |
| Calculated formula | C30 H26 Cl2 F N3 O2 |
| SMILES | Clc1ccc(cc1)/C=C/1CN(C[C@]2(C1=O)[C@H](c1ccc(Cl)cc1)CN([C@]12c2c(NC1=O)ccc(F)c2)C)C.Clc1ccc(cc1)/C=C/1CN(C[C@@]2(C1=O)[C@@H](c1ccc(Cl)cc1)CN([C@@]12c2c(NC1=O)ccc(F)c2)C)C |
| Title of publication | 5''-(4-Chlorobenzylidene)-4'-(4-chlorophenyl)-5-fluoro-1',1''-dimethylindoline-3-spiro-2'-pyrrolidine-3'-spiro-3''-piperidine-2,4''-dione |
| Authors of publication | Sundar, J. Kalyana; Bala, B. Devi; Natarajan, S.; Suresh, J.; Lakshman, P. L. Nilantha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o801 - o802 |
| a | 16.694 ± 0.003 Å |
| b | 8.705 ± 0.004 Å |
| c | 18.474 ± 0.003 Å |
| α | 90° |
| β | 103.27 ± 0.04° |
| γ | 90° |
| Cell volume | 2613 ± 1.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0774 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.1043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181219 (current) | 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 2/22/98. |
2229886.cif 2229886.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. |
2229886.cif 2229886.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229886.cif 2229886.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. | 2229886.cif 2229886.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229886.cif 2229886.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229886.cif 2229886.hkl |
| 19365 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229886 via cif-deposit CGI script. |
2229886.cif |
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