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Information card for entry 2236948
Preview
| Coordinates | 2236948.cif |
|---|---|
| Structure factors | 2236948.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>RS</i>,5'<i>RS</i>)-3',4'-Bis(4-chlorophenyl)-3,4- dihydrospiro[acridine-2,5'(4'<i>H</i>)-[1,2]oxazol]-1(2<i>H</i>)-one |
|---|---|
| Formula | C27 H18 Cl2 N2 O2 |
| Calculated formula | C27 H18 Cl2 N2 O2 |
| SMILES | c12ccccc1cc1c(CC[C@@]3(C1=O)[C@H](C(c1ccc(cc1)Cl)=NO3)c1ccc(cc1)Cl)n2.c12ccccc1cc1c(CC[C@]3(C1=O)[C@@H](C(c1ccc(cc1)Cl)=NO3)c1ccc(cc1)Cl)n2 |
| Title of publication | (2<i>RS</i>,5'<i>RS</i>)-3',4'-Bis(4-chlorophenyl)-3,4-dihydrospiro[acridine-2,5'(4'<i>H</i>)-[1,2]oxazol]-1(2<i>H</i>)-one |
| Authors of publication | Narayanan, Ponmudisettu; Maheswari, Shanmugavel Uma; Sethusankar, Krishnan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3289 |
| a | 7.6493 ± 0.0004 Å |
| b | 15.1553 ± 0.0007 Å |
| c | 19.4802 ± 0.0008 Å |
| α | 90° |
| β | 90.392 ± 0.001° |
| γ | 90° |
| Cell volume | 2258.24 ± 0.18 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0769 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1284 |
| Weighted residual factors for all reflections included in the refinement | 0.1426 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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. |
2236948.cif 2236948.hkl |
| 181291 | 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 2/23/69. |
2236948.cif 2236948.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. |
2236948.cif 2236948.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236948.cif 2236948.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. | 2236948.cif 2236948.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. |
2236948.cif 2236948.hkl |
| 71212 | 2013-01-18 | cif/ Adding structures of 2236948 via cif-deposit CGI script. |
2236948.cif |
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Users of the data should acknowledge the original authors of the
structural data.