Information card for entry 1551842

Structure parameters

• Formula: C41 H53 N5 O6
• Calculated formula: C41 H53 N5 O6
• SMILES: O1CCCC2(c3[nH]c(C(c4[nH]c(C(c5[nH]c(C(c6[nH]c2cc6)(C)C)cc5)(C)CCCOC(=O)c2nc(C1=O)ccc2)cc4)(C)C)cc3)C.OC.OC
• Title of publication: Synthetic ion transporters can induce apoptosis by facilitating chloride anion transport into cells
• Authors of publication: Sung-Kyun Ko; Sung Kuk Kim; Andrew Share; Vincent M. Lynch; Jinhong Park; Wan Namkung; Wim Van Rossom; Nathalie Busschaert; Philip A. Gale; Jonathan L. Sessler; Injae Shin
• Journal of publication: Nature Chemistry
• Year of publication: 2014
• Journal volume: 6
• Pages of publication: 885 - 892
• a: 12.6815 ± 0.0002 Å
• b: 9.7814 ± 0.0002 Å
• c: 29.9349 ± 0.0009 Å
• α: 90°
• β: 94.805 ± 0.002°
• γ: 90°
• Cell volume: 3700.16 ± 0.15 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No