Information card for entry 7107014

Structure parameters

• Formula: C35 H40 N7 O3 S
• Calculated formula: C31 H32 N7 O2 S
• SMILES: c12c(cc(Cn3c(C)nc(c(c3=O)Cc3ccc(cc3)c3c(cccc3)c3[nH]nnn3)C)s2)C(C)(C)[N](C1(C)C)=O
• Title of publication: Novel Paramagnetic AT1 Receptor Antagonists
• Authors of publication: Nichole P. H. Tan; Michelle K. Taylor; Steven E. Bottle; Christine E. Wright; James Ziogas; Jonathan M. White; Carl H. Schiesser; Nitya V. Jani
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12083
• a: 15.568 ± 0.0007 Å
• b: 11.9747 ± 0.0005 Å
• c: 35.0893 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6541.4 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 0.712
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No