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Information card for entry 2239053
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| Coordinates | 2239053.cif |
|---|---|
| Structure factors | 2239053.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4<i>S</i>)-5'-Chloro-3,7,7-trimethyl-5,6,7,8-tetrahydro-4<i>H</i>-spiro[1,2-oxazolo[5,4-<i>b</i>]quinoline-4,3'-indole]-2',5-dione |
|---|---|
| Formula | C20 H18 Cl N3 O3 |
| Calculated formula | C20 H18 Cl N3 O3 |
| SMILES | c1(ccc2c(C3(C(=O)N2)c2c(C)noc2NC2=C3C(=O)CC(C2)(C)C)c1)Cl |
| Title of publication | (4<i>S</i>)-5'-Chloro-3,7,7-trimethyl-5,6,7,8-tetrahydro-4<i>H</i>-spiro[1,2-oxazolo[5,4-<i>b</i>]quinoline-4,3'-indole]-2',5-dione |
| Authors of publication | Govindan, E.; Yuvaraj, PanneerSelvam; Reddy, Boreddy Siva Rami; Premalatha, K.; SubbiahPandi, A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o173 |
| a | 17.932 ± 0.0007 Å |
| b | 11.112 ± 0.0004 Å |
| c | 18.5968 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3705.6 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.097 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1024 |
| Weighted residual factors for all reflections included in the refinement | 0.1335 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| 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. |
2239053.cif 2239053.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239053.cif 2239053.hkl |
| 181309 | 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 2/23/90. |
2239053.cif 2239053.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. |
2239053.cif 2239053.hkl |
| 104910 | 2014-03-11 | cif/ hkl/ Adding structures of 2239053 via cif-deposit CGI script. |
2239053.cif 2239053.hkl |
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