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Information card for entry 2231684
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| Coordinates | 2231684.cif |
|---|---|
| Structure factors | 2231684.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-{Hydroxy[1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl}acrylonitrile |
|---|---|
| Formula | C20 H18 N2 O3 |
| Calculated formula | C20 H18 N2 O3 |
| SMILES | c1cc(ccc1)[C@H]1[C@H]([C@H](C(=C)C#N)O)N(C1=O)c1ccc(cc1)OC.c1cc(ccc1)[C@@H]1[C@@H]([C@@H](C(=C)C#N)O)N(C1=O)c1ccc(cc1)OC |
| Title of publication | 2-{Hydroxy[1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]methyl}acrylonitrile |
| Authors of publication | Prasanna, C. M. Sai; Sethusankar, K.; Rajesh, R.; Raghunathan, R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2340 |
| a | 9.9694 ± 0.0003 Å |
| b | 19.8196 ± 0.0006 Å |
| c | 9.6013 ± 0.0003 Å |
| α | 90° |
| β | 112.718 ± 0.001° |
| γ | 90° |
| Cell volume | 1749.93 ± 0.09 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0496 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.1004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181238 (current) | 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 2/23/16. |
2231684.cif 2231684.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. |
2231684.cif 2231684.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231684.cif 2231684.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. | 2231684.cif 2231684.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231684.cif 2231684.hkl |
| 27815 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231684 via cif-deposit CGI script. |
2231684.cif |
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Users of the data should acknowledge the original authors of the
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