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Information card for entry 2220716
Preview
Coordinates | 2220716.cif |
---|---|
Structure factors | 2220716.hkl |
Original IUCr paper | HTML |
Chemical name | Trimethyl 1-(2-methyl-1-phenylsulfonyl-1<i>H</i>-indol-3-yl)propane-1,2,3-tricarboxylate |
---|---|
Formula | C24 H25 N O8 S |
Calculated formula | C24 H25 N O8 S |
SMILES | c1(c(c2c(cccc2)n1S(=O)(=O)c1ccccc1)[C@@H](C(=O)OC)[C@H](C(=O)OC)CC(=O)OC)C.c1(c(c2c(cccc2)n1S(=O)(=O)c1ccccc1)[C@H](C(=O)OC)[C@@H](C(=O)OC)CC(=O)OC)C |
Title of publication | Trimethyl 1-(2-methyl-1-phenylsulfonyl-1<i>H</i>-indol-3-yl)propane-1,2,3-tricarboxylate |
Authors of publication | Kavitha, T.; Thenmozhi, M.; Sureshbabu, Radhakrishnan; Mohanakrishnan, A. K.; Ponnuswamy, M. N. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 2 |
Pages of publication | o264 |
a | 11.0975 ± 0.0003 Å |
b | 9.8255 ± 0.0003 Å |
c | 22.0027 ± 0.0006 Å |
α | 90° |
β | 98.605 ± 0.002° |
γ | 90° |
Cell volume | 2372.13 ± 0.12 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/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0705 |
Residual factor for significantly intense reflections | 0.0458 |
Weighted residual factors for significantly intense reflections | 0.1169 |
Weighted residual factors for all reflections included in the refinement | 0.1351 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2220716.html
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Users of the data should acknowledge the original authors of the
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