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Information card for entry 2235822
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Coordinates | 2235822.cif |
---|---|
Structure factors | 2235822.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | (<i>S</i>)-4-<i>tert</i>-Butyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)- 1,3-thiazole |
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Formula | C16 H20 N2 S |
Calculated formula | C16 H20 N2 S |
SMILES | s1c(nc(c1)C(C)(C)C)[C@H]1NCc2ccccc2C1 |
Title of publication | (<i>S</i>)-4-<i>tert</i>-Butyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-thiazole |
Authors of publication | Pawar, Sunayna; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 8 |
Pages of publication | o2487 |
a | 10.0534 ± 0.0009 Å |
b | 13.0076 ± 0.0012 Å |
c | 23.808 ± 0.002 Å |
α | 90° |
β | 102.076 ± 0.001° |
γ | 90° |
Cell volume | 3044.5 ± 0.5 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.11 |
Residual factor for significantly intense reflections | 0.0918 |
Weighted residual factors for significantly intense reflections | 0.2818 |
Weighted residual factors for all reflections included in the refinement | 0.2993 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235822.cif 2235822.hkl |
181280 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/58. |
2235822.cif 2235822.hkl |
176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235822.cif 2235822.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235822.cif 2235822.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. | 2235822.cif 2235822.hkl |
66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235822.cif 2235822.hkl |
65861 | 2012-09-06 | cif/ Adding structures of 2235822 via cif-deposit CGI script. |
2235822.cif |
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Users of the data should acknowledge the original authors of the
structural data.