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Information card for entry 2237780
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| Coordinates | 2237780.cif |
|---|---|
| Structure factors | 2237780.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 1''-benzyl-2''-oxo-2',3',5',6',7',7a'-hexahydro-1'<i>H</i>-dispiro[indeno[1,2-<i>b</i>]quinoxaline-11,2'-pyrrolizine-3',3''-indoline]-1'-carboxylate monohydrate |
|---|---|
| Formula | C38 H34 N4 O4 |
| Calculated formula | C38 H34 N4 O4 |
| SMILES | c12ccccc1nc1c([C@]3(c4c1cccc4)[C@]1(C(=O)N(c4c1cccc4)Cc1ccccc1)N1[C@@H]([C@H]3C(=O)OCC)CCC1)n2.O.c12ccccc1nc1c([C@@]3(c4c1cccc4)[C@@]1(C(=O)N(c4c1cccc4)Cc1ccccc1)N1[C@H]([C@@H]3C(=O)OCC)CCC1)n2.O |
| Title of publication | Ethyl 1''-benzyl-2''-oxo-2',3',5',6',7',7a'-hexahydro-1'<i>H</i>-dispiro[indeno[1,2-<i>b</i>]quinoxaline-11,2'-pyrrolizine-3',3''-indoline]-1'-carboxylate monohydrate |
| Authors of publication | Kannan, Piskala Subburaman; Lanka, Srinu; Thennarasu, Sathiah; Vimala, Gopal; SubbiahPandi, Arunachalathevar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o854 - o855 |
| a | 11.0527 ± 0.0003 Å |
| b | 11.5834 ± 0.0003 Å |
| c | 12.2015 ± 0.0003 Å |
| α | 97.37 ± 0.001° |
| β | 92.037 ± 0.001° |
| γ | 96.81 ± 0.001° |
| Cell volume | 1536.25 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1081 |
| Weighted residual factors for all reflections included in the refinement | 0.1143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181299 (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 2/23/77. |
2237780.cif 2237780.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. |
2237780.cif 2237780.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237780.cif 2237780.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237780.cif 2237780.hkl |
| 86444 | 2013-07-11 | cif/ Adding structures of 2237780 via cif-deposit CGI script. |
2237780.cif |
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Users of the data should acknowledge the original authors of the
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