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Information card for entry 2235301
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| Coordinates | 2235301.cif |
|---|---|
| Structure factors | 2235301.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,1''-Bis(prop-2-en-1-yl)-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 | C30 H32 N4 O2 |
| Calculated formula | C30 H32 N4 O2 |
| SMILES | C=CCN1c2ccccc2[C@]2(C1=O)N1CCC[C@@H]1[C@@H]1N([C@]32c2ccccc2N(C3=O)CC=C)CCC1.C=CCN1c2ccccc2[C@@]2(C1=O)N1CCC[C@H]1[C@H]1N([C@@]32c2ccccc2N(C3=O)CC=C)CCC1 |
| Title of publication | 1,1''-Bis(prop-2-en-1-yl)-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 | o1637 |
| a | 14.9484 ± 0.0002 Å |
| b | 9.9173 ± 0.0001 Å |
| c | 17.5713 ± 0.0003 Å |
| α | 90° |
| β | 111.119 ± 0.001° |
| γ | 90° |
| Cell volume | 2429.95 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0447 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.1127 |
| Weighted residual factors for all reflections included in the refinement | 0.1186 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235301.cif 2235301.hkl |
| 181275 | 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 2/23/53. |
2235301.cif 2235301.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. |
2235301.cif 2235301.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235301.cif 2235301.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. | 2235301.cif 2235301.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235301.cif 2235301.hkl |
| 61987 | 2012-07-05 | cif/ Adding structures of 2235301 via cif-deposit CGI script. |
2235301.cif |
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Users of the data should acknowledge the original authors of the
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