Information card for entry 4031008

Structure parameters

• Formula: C40 H63 N O2 Si
• Calculated formula: C40 H63 N O2 Si
• SMILES: [Si](C#C[C@@H](OC(=O)Nc1cccc2ccccc12)/C=C/CCCCCCCCCCCCCCC)(C(C)C)(C(C)C)C(C)C
• Title of publication: Asymmetric synthesis and biological evaluation of natural or bioinspired cytotoxic c2-symmetrical lipids with two terminal chiral alkynylcarbinol pharmacophores.
• Authors of publication: Listunov, Dymytrii; Fabing, Isabelle; Saffon-Merceron, Nathalie; Gaspard, Hafida; Volovenko, Yulian; Maraval, Valérie; Chauvin, Remi; Génisson, Yves
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 5386 - 5394
• a: 23.139 ± 0.005 Å
• b: 7.1275 ± 0.0015 Å
• c: 23.454 ± 0.005 Å
• α: 90°
• β: 96.439 ± 0.007°
• γ: 90°
• Cell volume: 3843.7 ± 1.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1594
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No