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Information card for entry 2240076
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| Coordinates | 2240076.cif |
|---|---|
| Structure factors | 2240076.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3-Diallyl-1,3,3a,4,7,7a-hexahydro-4,7-methano-2-benzothiophene 2,2-dioxide |
|---|---|
| Formula | C15 H20 O2 S |
| Calculated formula | C15 H20 O2 S |
| SMILES | S1(=O)(=O)[C@H]([C@H]2[C@H]([C@H]3C=C[C@@H]2C3)[C@H]1CC=C)CC=C |
| Title of publication | Crystal structure of 1,3-diallyl-1,3,3a,4,7,7a-hexahydro-4,7-methano-2-benzothiophene 2,2-dioxide |
| Authors of publication | Kotha, Sambasivarao; Gunta, Rama |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | o1163 - o1164 |
| a | 12.4412 ± 0.0017 Å |
| b | 8.8472 ± 0.0013 Å |
| c | 12.738 ± 0.002 Å |
| α | 90° |
| β | 97.069 ± 0.008° |
| γ | 90° |
| Cell volume | 1391.4 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0818 |
| Residual factor for significantly intense reflections | 0.0694 |
| Weighted residual factors for significantly intense reflections | 0.1339 |
| Weighted residual factors for all reflections included in the refinement | 0.1414 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211196 (current) | 2018-09-27 | cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries. |
2240076.cif 2240076.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240076.cif 2240076.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240076.cif 2240076.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240076.cif 2240076.hkl |
| 125436 | 2014-10-16 | cif/ hkl/ Adding structures of 2240076 via cif-deposit CGI script. |
2240076.cif 2240076.hkl |
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Users of the data should acknowledge the original authors of the
structural data.