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Information card for entry 2228581
Preview
Coordinates | 2228581.cif |
---|---|
Structure factors | 2228581.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | 1,3-Dimethyl-5,6,7,8-tetrahydro-4<i>H</i>-cyclohepta[<i>c</i>]thiophene- 4,8-dione |
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Formula | C11 H12 O2 S |
Calculated formula | C11 H12 O2 S |
SMILES | s1c(c2c(C(=O)CCCC2=O)c1C)C |
Title of publication | 1,3-Dimethyl-5,6,7,8-tetrahydro-4<i>H</i>-cyclohepta[<i>c</i>]thiophene-4,8-dione |
Authors of publication | Yu, Lijuan; Yin, Yinghui; Zhou, Xiaole; Li, Renjie; Peng, Tianyou |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 12 |
Pages of publication | o3231 |
a | 15.9875 ± 0.0006 Å |
b | 7.6354 ± 0.0003 Å |
c | 16.9963 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2074.75 ± 0.13 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0519 |
Residual factor for significantly intense reflections | 0.0392 |
Weighted residual factors for significantly intense reflections | 0.0995 |
Weighted residual factors for all reflections included in the refinement | 0.1087 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228581.cif 2228581.hkl |
181206 | 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 2/22/85. |
2228581.cif 2228581.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. |
2228581.cif 2228581.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228581.cif 2228581.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. | 2228581.cif 2228581.hkl |
26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228581.cif 2228581.hkl |
11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228581.cif 2228581.hkl |
5801 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228572, 2228573, 2228574, 2228575, 2228576, 2228577, 2228578, 2228579, 2228580, 2228581 via cif-deposit CGI script. |
2228581.cif |
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Users of the data should acknowledge the original authors of the
structural data.