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Information card for entry 7240891
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Coordinates | 7240891.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | cis-22a |
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Chemical name | 1-(pyridin-3-yl)-4-((1s,4s)-4-(m-tolyl)cyclohexyl)piperazine |
Formula | C22 H29 N3 |
Calculated formula | C22 H29 N3 |
SMILES | N1(C2CCC(c3cccc(c3)C)CC2)CCN(c2cccnc2)CC1 |
Title of publication | Natural product inspired optimization of a selective TRPV6 calcium channel inhibitor |
Authors of publication | Cunha, Micael Rodrigues; Bhardwaj, Rajesh; Carrel, Aline Lucie; Lindinger, Sonja; Romanin, Christoph; Parise-Filho, Roberto; Hediger, Matthias A.; Reymond, Jean-Louis |
Journal of publication | RSC Medicinal Chemistry |
Year of publication | 2020 |
a | 7.2232 ± 0.0003 Å |
b | 8.9059 ± 0.0004 Å |
c | 15.2815 ± 0.0006 Å |
α | 96.464 ± 0.003° |
β | 95.779 ± 0.003° |
γ | 99.987 ± 0.004° |
Cell volume | 954.71 ± 0.07 Å3 |
Cell temperature | 173 ± 0.1 K |
Ambient diffraction temperature | 173 ± 0.1 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0656 |
Residual factor for significantly intense reflections | 0.0504 |
Weighted residual factors for significantly intense reflections | 0.1229 |
Weighted residual factors for all reflections included in the refinement | 0.1388 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
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/7240891.html
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Users of the data should acknowledge the original authors of the
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