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Information card for entry 1529449
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1529449.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H10 Br N |
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Calculated formula | C14 H10 Br N |
SMILES | Brc1ccc(cc1)n1ccc2ccccc12 |
Title of publication | Deproto-metallation of N-arylated pyrroles and indoles using a mixed lithium-zinc base and regioselectivity-computed CH acidity relationship. |
Authors of publication | Messaoud, Mohamed Yacine Ameur; Bentabed-Ababsa, Ghenia; Hedidi, Madani; Derdour, Aïcha; Chevallier, Floris; Halauko, Yury S.; Ivashkevich, Oleg A.; Matulis, Vadim E.; Picot, Laurent; Thiéry, Valérie; Roisnel, Thierry; Dorcet, Vincent; Mongin, Florence |
Journal of publication | Beilstein journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 11 |
Pages of publication | 1475 - 1485 |
a | 9.7442 ± 0.0007 Å |
b | 13.1654 ± 0.0012 Å |
c | 17.8252 ± 0.0017 Å |
α | 90° |
β | 93.934 ± 0.004° |
γ | 90° |
Cell volume | 2281.3 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
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 | 0.1171 |
Residual factor for significantly intense reflections | 0.0822 |
Weighted residual factors for significantly intense reflections | 0.2092 |
Weighted residual factors for all reflections included in the refinement | 0.2264 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1529449.html
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Users of the data should acknowledge the original authors of the
structural data.