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Information card for entry 2239693
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| Coordinates | 2239693.cif |
|---|---|
| Structure factors | 2239693.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(Morpholin-4-yl)-4-(2-nitrophenyl)spiro[azetidine-3,9'-xanthen]-2-one |
|---|---|
| Formula | C25 H21 N3 O5 |
| Calculated formula | C25 H21 N3 O5 |
| SMILES | O=C1N(N2CCOCC2)C(C21c1ccccc1Oc1ccccc21)c1c(N(=O)=O)cccc1 |
| Title of publication | 1-(Morpholin-4-yl)-4-(2-nitrophenyl)spiro[azetidine-3,9'-xanthen]-2-one |
| Authors of publication | Atioğlu, Zeliha; Akkurt, Mehmet; Jarrahpour, Aliasghar; Heiran, Roghayeh; Özdemir, Namık |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | o772 - o773 |
| a | 9.4272 ± 0.0005 Å |
| b | 18.8525 ± 0.0008 Å |
| c | 12.4345 ± 0.0006 Å |
| α | 90° |
| β | 95.443 ± 0.004° |
| γ | 90° |
| Cell volume | 2199.97 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0799 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.0886 |
| Weighted residual factors for all reflections included in the refinement | 0.0975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181896 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239693.cif 2239693.hkl |
| 181315 | 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 2/23/96. |
2239693.cif 2239693.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. |
2239693.cif 2239693.hkl |
| 118130 | 2014-06-26 | cif/ hkl/ Adding structures of 2239693 via cif-deposit CGI script. |
2239693.cif 2239693.hkl |
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