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Information card for entry 7158332
Preview
| Coordinates | 7158332.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H28 Cl N3 O3 S |
|---|---|
| Calculated formula | C20 H28 Cl N3 O3 S |
| SMILES | s1cc([n+](C2CCCCC2)c1N/N=C/c1ccc(c(c1OC)OC)OC)C.[Cl-] |
| Title of publication | Structural revision of the Mcl-1 inhibitor MIM1: synthesis and biological studies on ovarian cancer cells with evaluation of designed analogues. |
| Authors of publication | Paysant, Hippolyte; Hedir, Siham; Justaud, Frédéric; Weiswald, Louis Bastien; El Dine, Assaad Nasr; Soulieman, Ali; Hachem, Ali; Elie, Nicolas; Brotin, Emilie; Denoyelle, Christophe; Bignon, Jérôme; Roussi, Fanny; Jouanne, Marie; Tasseau, Olivier; Roisnel, Thierry; Voisin-Chiret, Anne Sophie; Grée, René; Levoin, Nicolas; Poulain, Laurent |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2021 |
| Journal volume | 19 |
| Journal issue | 41 |
| Pages of publication | 8968 - 8987 |
| a | 7.8822 ± 0.0017 Å |
| b | 31.959 ± 0.006 Å |
| c | 9.896 ± 0.002 Å |
| α | 90° |
| β | 121.156 ± 0.007° |
| γ | 90° |
| Cell volume | 2133.3 ± 0.8 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| 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 | 0.0496 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270492 (current) | 2021-11-06 | cif/ Updating files of 7158330, 7158331, 7158332 Original log message: Adding full bibliography for 7158330--7158332.cif. |
7158332.cif |
| 269447 | 2021-10-02 | cif/ Adding structures of 7158330, 7158331, 7158332 via cif-deposit CGI script. |
7158332.cif |
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Users of the data should acknowledge the original authors of the
structural data.