Information card for entry 1505987

Structure parameters

• Formula: C31.18 H36.37 Cl0.37 N2 O9 S2
• Calculated formula: C31.185 H36.37 Cl0.37 N2 O9 S2
• SMILES: CCOC(=O)C1(SCN2C(=O)N(c3c2cccc3)CSC(Cc2ccc(C1)cc2)(C(=O)OCC)C(=O)OCC)C(=O)OCC.ClCCl
• Title of publication: Macrocycle ring expansion by double Stevens rearrangement.
• Authors of publication: Ellis-Holder, Keisha K; Peppers, Brian P.; Kovalevsky, Andrei Yu; Diver, Steven T.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 2511 - 2514
• a: 14.2546 ± 0.0014 Å
• b: 14.3641 ± 0.0014 Å
• c: 17.5605 ± 0.0017 Å
• α: 111.433 ± 0.002°
• β: 98.995 ± 0.002°
• γ: 102.094 ± 0.002°
• Cell volume: 3163.7 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1079
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.2218
• Weighted residual factors for all reflections included in the refinement: 0.2399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No