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Information card for entry 2240420
Preview
| Coordinates | 2240420.cif |
|---|---|
| Structure factors | 2240420.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,8-Bis(thiophen-2-yl)-14-oxatetracyclo[6.5.1.0^2,7^.0^9,13^]tetradeca-2(7),3,5-trien-10-one |
|---|---|
| Formula | C21 H16 O2 S2 |
| Calculated formula | C21 H16 O2 S2 |
| Title of publication | Crystal structures and conformations of two Diels‒Alder adduct derivatives: 1,8-bis(thiophen-2-yl)-14-oxatetracyclo[6.5.1.0^2,7^.0^9,13^]tetradeca-2(7),3,5-trien-10-one and 1,8-diphenyl-14-oxatetracyclo[6.5.1.0^2,7^.0^9,13^] tetradeca-2,4,6-trien-10-one |
| Authors of publication | Gopinath, S.; Narayanan, P.; Sethusankar, K.; Nandakumar, Meganathan; Mohanakrishnan, Arasambattu K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | 213 - 216 |
| a | 7.1679 ± 0.0011 Å |
| b | 10.9915 ± 0.0017 Å |
| c | 11.2041 ± 0.0016 Å |
| α | 75.491 ± 0.004° |
| β | 83.148 ± 0.005° |
| γ | 86.424 ± 0.005° |
| Cell volume | 848 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0747 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.1914 |
| Weighted residual factors for all reflections included in the refinement | 0.2061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240420.cif 2240420.hkl |
| 181324 | 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 2/24/04. |
2240420.cif 2240420.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. |
2240420.cif 2240420.hkl |
| 130107 | 2015-01-25 | cif/ hkl/ Adding structures of 2240420, 2240421 via cif-deposit CGI script. |
2240420.cif 2240420.hkl |
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