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Information card for entry 2227493
Preview
| Coordinates | 2227493.cif |
|---|---|
| Structure factors | 2227493.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1'-Acetyl-3-phenyl-6-oxa-4-thia-2-azaspiro[bicyclo[3.2.0]hept-2-ene- 7,3'-indolin]-2'-one |
|---|---|
| Formula | C19 H14 N2 O3 S |
| Calculated formula | C19 H14 N2 O3 S |
| SMILES | S1[C@@H]2O[C@@]3(c4ccccc4N(C3=O)C(=O)C)[C@@H]2N=C1c1ccccc1.S1[C@H]2O[C@]3(c4ccccc4N(C3=O)C(=O)C)[C@H]2N=C1c1ccccc1 |
| Title of publication | 1'-Acetyl-3-phenyl-6-oxa-4-thia-2-azaspiro[bicyclo[3.2.0]hept-2-ene-7,3'-indolin]-2'-one |
| Authors of publication | Fun, Hoong-Kun; Goh, Jia Hao; Liu, Yang; Zhang, Yan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2257 - o2258 |
| a | 7.5054 ± 0.0003 Å |
| b | 9.4936 ± 0.0003 Å |
| c | 11.6359 ± 0.0004 Å |
| α | 103.502 ± 0.003° |
| β | 91.163 ± 0.003° |
| γ | 100.2 ± 0.003° |
| Cell volume | 791.79 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.092 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.1144 |
| Weighted residual factors for all reflections included in the refinement | 0.1278 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181195 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/74. |
2227493.cif 2227493.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227493.cif 2227493.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227493.cif 2227493.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. | 2227493.cif 2227493.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227493.cif 2227493.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227493.cif 2227493.hkl |
| 4530 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227493 via cif-deposit CGI script. |
2227493.cif |
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Users of the data should acknowledge the original authors of the
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