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Information card for entry 2230829
Preview
Coordinates | 2230829.cif |
---|---|
Structure factors | 2230829.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | Ethyl 3,3,3-trifluoro-2-hydroxy-2-(5-methoxy-1<i>H</i>-indol-3-yl)propionate |
---|---|
Formula | C14 H14 F3 N O4 |
Calculated formula | C14 H14 F3 N O4 |
SMILES | FC(F)(F)C(O)(c1c2c([nH]c1)ccc(OC)c2)C(=O)OCC |
Title of publication | Ethyl 3,3,3-trifluoro-2-hydroxy-2-(5-methoxy-1<i>H</i>-indol-3-yl)propionate |
Authors of publication | Kadirova, Zukhra; Tolipov, Samat; Fedorovskiy, Oleg; Bakhtiyar, Ibragimov; Parpiev, Nusrat |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 7 |
Pages of publication | o1619 |
a | 9.6277 ± 0.0004 Å |
b | 15.976 ± 0.0006 Å |
c | 9.9738 ± 0.0004 Å |
α | 90° |
β | 109.314 ± 0.005° |
γ | 90° |
Cell volume | 1447.75 ± 0.11 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0505 |
Residual factor for significantly intense reflections | 0.0398 |
Weighted residual factors for significantly intense reflections | 0.1077 |
Weighted residual factors for all reflections included in the refinement | 0.1158 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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. |
2230829.cif 2230829.hkl |
181230 | 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 2/23/08. |
2230829.cif 2230829.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. |
2230829.cif 2230829.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230829.cif 2230829.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. | 2230829.cif 2230829.hkl |
26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230829.cif 2230829.hkl |
23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230829.cif 2230829.hkl |
23148 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230829 via cif-deposit CGI script. |
2230829.cif |
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Users of the data should acknowledge the original authors of the
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