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Information card for entry 2239459
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| Coordinates | 2239459.cif |
|---|---|
| Structure factors | 2239459.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 4'-(3-bromophenyl)-3'-(2,5-dimethylbenzyl)-1'-methyl-2-oxospiro[indoline-3,2'-pyrrolidine]-3'-carboxylate |
|---|---|
| Formula | C29 H29 Br N2 O3 |
| Calculated formula | C29 H29 Br N2 O3 |
| SMILES | c1c(cccc1[C@@H]1CN([C@]2(C(=O)Nc3ccccc23)[C@@]1(Cc1cc(ccc1C)C)C(=O)OC)C)Br.c1c(cccc1[C@H]1CN([C@@]2(C(=O)Nc3ccccc23)[C@]1(Cc1cc(ccc1C)C)C(=O)OC)C)Br |
| Title of publication | Methyl 4'-(3-bromophenyl)-3'-(2,5-dimethylbenzyl)-1'-methyl-2-oxospiro[indoline-3,2'-pyrrolidine]-3'-carboxylate |
| Authors of publication | Karthikeyan, S.; Sethusankar, K.; Devaraj, Anthonisamy; Bakthadoss, Manickam |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o299 - o300 |
| a | 12.0673 ± 0.0004 Å |
| b | 9.4109 ± 0.0003 Å |
| c | 22.5852 ± 0.0007 Å |
| α | 90° |
| β | 103.66 ± 0.002° |
| γ | 90° |
| Cell volume | 2492.32 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0624 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0852 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239459.cif 2239459.hkl |
| 181313 | 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 2/23/94. |
2239459.cif 2239459.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2239459.cif 2239459.hkl |
| 110742 | 2014-04-19 | cif/ hkl/ Adding structures of 2239459 via cif-deposit CGI script. |
2239459.cif 2239459.hkl |
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