Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235302
Preview
| Coordinates | 2235302.cif |
|---|---|
| Structure factors | 2235302.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5,5''-Dibromo-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 H30 Br2 N4 O2 |
| Calculated formula | C30 H30 Br2 N4 O2 |
| SMILES | Brc1ccc2c(c1)[C@]1(C(=O)N2CC=C)[C@]2(C(=O)N(c3c2cc(Br)cc3)CC=C)N2[C@H]([C@@H]3CCCN13)CCC2.Brc1ccc2c(c1)[C@@]1(C(=O)N2CC=C)[C@@]2(C(=O)N(c3c2cc(Br)cc3)CC=C)N2[C@@H]([C@H]3CCCN13)CCC2 |
| Title of publication | 5,5''-Dibromo-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 | o1638 |
| a | 14.1658 ± 0.0003 Å |
| b | 9.7203 ± 0.0002 Å |
| c | 20.6677 ± 0.0003 Å |
| α | 90° |
| β | 100.037 ± 0.001° |
| γ | 90° |
| Cell volume | 2802.3 ± 0.09 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0856 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.1131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.957 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181275 (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 2/23/53. |
2235302.cif 2235302.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. |
2235302.cif 2235302.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235302.cif 2235302.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. | 2235302.cif 2235302.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235302.cif 2235302.hkl |
| 61988 | 2012-07-05 | cif/ Adding structures of 2235302 via cif-deposit CGI script. |
2235302.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.