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Information card for entry 2018640
Preview
Coordinates | 2018640.cif |
---|---|
Structure factors | 2018640.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | 4-Fluoroisoquinoline-5-sulfonyl chloride |
---|---|
Formula | C9 H5 Cl F N O2 S |
Calculated formula | C9 H5 Cl F N O2 S |
SMILES | c1ncc(c2c(cccc12)S(=O)(=O)Cl)F |
Title of publication | Three derivatives of 4-fluoro-5-sulfonylisoquinoline |
Authors of publication | Ohba, Shigeru; Gomi, Noriaki; Ohgiya, Tadaaki; Shibuya, Kimiyuki |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 10 |
Pages of publication | o427 - o430 |
a | 8.07 ± 0.003 Å |
b | 15.353 ± 0.003 Å |
c | 7.789 ± 0.002 Å |
α | 90° |
β | 96.08 ± 0.03° |
γ | 90° |
Cell volume | 959.6 ± 0.5 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for significantly intense reflections | 0.0587 |
Weighted residual factors for all reflections included in the refinement | 0.1641 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018640.cif 2018640.hkl |
180855 | 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 2/01/86. |
2018640.cif 2018640.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. |
2018640.cif 2018640.hkl |
125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018640.cif 2018640.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. | 2018640.cif 2018640.hkl |
74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018640.cif 2018640.hkl |
69994 | 2012-12-21 | cif/ Adding structures of 2018640, 2018641, 2018642 via cif-deposit CGI script. |
2018640.cif |
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Users of the data should acknowledge the original authors of the
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