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Information card for entry 7151942
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Coordinates | 7151942.cif |
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Original paper (by DOI) | HTML |
External links | ChemSpider |
Common name | Methyl 5,6-dibromo-1H-indole-3-carboxylate |
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Chemical name | Methyl 5,6-dibromo-1H-indole-3-carboxylate |
Formula | C10 H7 Br2 N O2 |
Calculated formula | C10 H7 Br2 N O2 |
SMILES | c1(c(cc2c(c1)c(c[nH]2)C(=O)OC)Br)Br |
Title of publication | Regioselective dibromination of methyl indole-3-carboxylate and application in the synthesis of 5,6-dibromoindoles. |
Authors of publication | Parsons, Thomas B.; Ghellamallah, Cédric; Male, Louise; Spencer, Neil; Grainger, Richard S. |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2011 |
Journal volume | 9 |
Journal issue | 14 |
Pages of publication | 5021 - 5023 |
a | 7.128 ± 0.0004 Å |
b | 7.3609 ± 0.0004 Å |
c | 10.9238 ± 0.0006 Å |
α | 90.492 ± 0.003° |
β | 98.609 ± 0.003° |
γ | 112.463 ± 0.003° |
Cell volume | 522.34 ± 0.05 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0358 |
Residual factor for significantly intense reflections | 0.0276 |
Weighted residual factors for significantly intense reflections | 0.0559 |
Weighted residual factors for all reflections included in the refinement | 0.0598 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151942.cif |
180305 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/19. |
7151942.cif |
120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151942.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151942.cif |
23750 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7151942, 7151943, 7151944, 7151945, 7151946 via cif-deposit CGI script. |
7151942.cif |
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Users of the data should acknowledge the original authors of the
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