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Information card for entry 2236587
Preview
| Coordinates | 2236587.cif |
|---|---|
| Structure factors | 2236587.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Methyl-1,2,3,4,5,6,1',2',3',4'-decahydrospiro[benz[<i>f</i>]isoquinoline- 1,2'-naphthalen]-1'-one |
|---|---|
| Formula | C23 H23 N O |
| Calculated formula | C23 H23 N O |
| SMILES | C12(CN(CC3=C1c1c(CC3)cccc1)C)C(=O)c1c(CC2)cccc1 |
| Title of publication | 3-Methyl-1,2,3,4,5,6,1',2',3',4'-decahydrospiro[benz[<i>f</i>]isoquinoline-1,2'-naphthalen]-1'-one |
| Authors of publication | Siaka, Sohro; Soldatenkov, Anatoly T.; Malkova, Anastasia V.; Sorokina, Elena A.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3230 |
| a | 27.645 ± 0.006 Å |
| b | 8.1613 ± 0.0015 Å |
| c | 16.741 ± 0.003 Å |
| α | 90° |
| β | 116.037 ± 0.005° |
| γ | 90° |
| Cell volume | 3393.8 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0656 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.109 |
| Weighted residual factors for all reflections included in the refinement | 0.1218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| 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. |
2236587.cif 2236587.hkl |
| 181287 | 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 2/23/65. |
2236587.cif 2236587.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. |
2236587.cif 2236587.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236587.cif 2236587.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. | 2236587.cif 2236587.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236587.cif 2236587.hkl |
| 70167 | 2012-12-21 | cif/ Adding structures of 2236587 via cif-deposit CGI script. |
2236587.cif |
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Users of the data should acknowledge the original authors of the
structural data.