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Information card for entry 2239870
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| Coordinates | 2239870.cif |
|---|---|
| Structure factors | 2239870.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Amino-5'-chloro-6-(4-chlorobenzoyl)-8-nitro-2,3-dihydro-1<i>H</i>-spiro[imidazo[1,2-<i>a</i>]pyridine-7,3'-indolin]-2'-one |
|---|---|
| Formula | C21 H15 Cl2 N5 O4 |
| Calculated formula | C21 H15 Cl2 N5 O4 |
| SMILES | C1(=C2N(C(=C(C31C(=O)Nc1c3cc(cc1)Cl)C(=O)c1ccc(cc1)Cl)N)CCN2)N(=O)=O |
| Title of publication | Crystal structure of 5-amino-5'-chloro-6-(4-chlorobenzoyl)-8-nitro-2,3-dihydro-1<i>H</i>-spiro[imidazo[1,2-<i>a</i>]pyridine-7,3'-indolin]-2'-one including an unknown solvent molecule |
| Authors of publication | Nagalakshmi, R. A.; Suresh, J.; Sivakumar, S.; Kumar, R. Ranjith; Lakshman, P. L. Nilantha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o971 - o972 |
| a | 12.9805 ± 0.0007 Å |
| b | 13.2085 ± 0.0008 Å |
| c | 16.7175 ± 0.001 Å |
| α | 105.713 ± 0.002° |
| β | 103.367 ± 0.002° |
| γ | 91.051 ± 0.002° |
| Cell volume | 2674.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0916 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1685 |
| Weighted residual factors for all reflections included in the refinement | 0.1805 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239870.cif 2239870.hkl |
| 181317 | 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 2/23/98. |
2239870.cif 2239870.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. |
2239870.cif 2239870.hkl |
| 121852 | 2014-08-10 | cif/ hkl/ Adding structures of 2239870 via cif-deposit CGI script. |
2239870.cif 2239870.hkl |
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