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Information card for entry 2234931
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| Coordinates | 2234931.cif |
|---|---|
| Structure factors | 2234931.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,1'-Dibenzyl-5,5''-dichloro-1,1'',2,2''-tetrahydrodispiro[indole-3,7'- [6,9]diazatricyclo[7.3.0.0^2,6^]dodecane-8',3''-indole]-2,2''-dione |
|---|---|
| Formula | C38 H34 Cl2 N4 O2 |
| Calculated formula | C38 H34 Cl2 N4 O2 |
| SMILES | Clc1cc2[C@]3(N4[C@H]([C@H]5N(CCC5)[C@]53C(=O)N(c3c5cc(Cl)cc3)Cc3ccccc3)CCC4)C(=O)N(c2cc1)Cc1ccccc1.Clc1cc2[C@@]3(N4[C@@H]([C@@H]5N(CCC5)[C@@]53C(=O)N(c3c5cc(Cl)cc3)Cc3ccccc3)CCC4)C(=O)N(c2cc1)Cc1ccccc1 |
| Title of publication | 1,1'-Dibenzyl-5,5''-dichloro-1,1'',2,2''-tetrahydrodispiro[indole-3,7'-[6,9]diazatricyclo[7.3.0.0^2,6^]dodecane-8',3''-indole]-2,2''-dione |
| Authors of publication | Al Mamari, Khalil; Ennajih, Hamid; Bouhfid, Rachid; Essassi, El Mokhtar; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1664 |
| a | 12.0421 ± 0.0002 Å |
| b | 16.9085 ± 0.0002 Å |
| c | 15.9316 ± 0.0002 Å |
| α | 90° |
| β | 101.243 ± 0.001° |
| γ | 90° |
| Cell volume | 3181.64 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0559 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.1118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181271 (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 2/23/49. |
2234931.cif 2234931.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. |
2234931.cif 2234931.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234931.cif 2234931.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. | 2234931.cif 2234931.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234931.cif 2234931.hkl |
| 61548 | 2012-07-05 | cif/ Adding structures of 2234931 via cif-deposit CGI script. |
2234931.cif |
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Users of the data should acknowledge the original authors of the
structural data.