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Information card for entry 2229484
Preview
| Coordinates | 2229484.cif |
|---|---|
| Structure factors | 2229484.hkl |
| Original IUCr paper | HTML |
| Chemical name | 9,10-dimethoxy-3-methyl-6-phenyl-7,7a- dihydrobenzo[<i>b</i>]benzo[4,5]isothiazolo[2,3-<i>d</i>][1,4]diazepine 12,12-dioxide |
|---|---|
| Formula | C24 H22 N2 O4 S |
| Calculated formula | C24 H22 N2 O4 S |
| SMILES | COc1cc2c(cc1OC)S(=O)(=O)N1C2CC(=Nc2c1ccc(c2)C)c1ccccc1 |
| Title of publication | Racemic 9,10-dimethoxy-3-methyl-6-phenyl-7,7a-dihydrobenzo[<i>b</i>]benzo[4,5]isothiazolo[2,3-<i>d</i>][1,4]diazepine 12,12-dioxide |
| Authors of publication | Bassin, Jatinder P.; Shah, Virender P.; Martin, Lee; Horton, Peter N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o684 - o685 |
| a | 11.9007 ± 0.0004 Å |
| b | 12.8521 ± 0.0004 Å |
| c | 14.6202 ± 0.0005 Å |
| α | 109.852 ± 0.002° |
| β | 90.743 ± 0.002° |
| γ | 92.775 ± 0.002° |
| Cell volume | 2099.76 ± 0.12 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0654 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.0959 |
| Weighted residual factors for all reflections included in the refinement | 0.106 |
| 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 |
|---|---|---|---|
| 181215 (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 2/22/94. |
2229484.cif 2229484.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. |
2229484.cif 2229484.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229484.cif 2229484.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. | 2229484.cif 2229484.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229484.cif 2229484.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229484.cif 2229484.hkl |
| 17542 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229484 via cif-deposit CGI script. |
2229484.cif |
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Users of the data should acknowledge the original authors of the
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