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Information card for entry 2017932
Preview
| Coordinates | 2017932.cif |
|---|---|
| Structure factors | 2017932.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-isopropylidene-4-[(<i>E</i>)-1-(5-methoxy-2-methyl-1-benzofuran-3- yl)ethylidene]tetrahydrofuran-2,5-dione |
|---|---|
| Formula | C19 H18 O5 |
| Calculated formula | C19 H18 O5 |
| SMILES | COc1ccc2c(c1)c(c(o2)C)/C(=C1/C(=O)OC(=O)C1=C(C)C)C |
| Title of publication | Rotationally-hindered furyl fulgides |
| Authors of publication | Strübe, Frank; Mattay, Jochen; Neumann, Beate; Stammler, Hans-Georg |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o33 - o36 |
| a | 7.175 ± 0.0002 Å |
| b | 12.0569 ± 0.0002 Å |
| c | 19.9592 ± 0.0004 Å |
| α | 103.814 ± 0.0012° |
| β | 91.1022 ± 0.0013° |
| γ | 106.593 ± 0.0012° |
| Cell volume | 1599.77 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0532 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.0992 |
| Weighted residual factors for all reflections included in the refinement | 0.1069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180848 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/79. |
2017932.cif 2017932.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017932.cif 2017932.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017932.cif 2017932.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. | 2017932.cif 2017932.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017932.cif 2017932.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2017932.cif 2017932.hkl |
| 9281 | 2011-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 2017929, 2017930, 2017931, 2017932, 2017933 via cif-deposit CGI script. |
2017932.cif |
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Users of the data should acknowledge the original authors of the
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