Information card for entry 4029191

Structure parameters

• Formula: C45 H38 Cl2 N4 O5 S2
• Calculated formula: C44 H36 N4 O5 S2
• SMILES: S(=O)(=O)(n1c2ccccc2c(c1)[C@H]1C[C@H](C1C(=O)Nc1cccc2cccnc12)c1c2ccccc2n(S(=O)(=O)c2ccc(cc2)C)c1)c1ccc(C)cc1
• Title of publication: Applications of C-h functionalization logic to cyclobutane synthesis.
• Authors of publication: Gutekunst, Will R.; Baran, Phil S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 6
• Pages of publication: 2430 - 2452
• a: 9.969 ± 0.008 Å
• b: 15.383 ± 0.012 Å
• c: 15.774 ± 0.015 Å
• α: 110.732 ± 0.014°
• β: 108.3 ± 0.01°
• γ: 100.249 ± 0.01°
• Cell volume: 2031 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0633
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No