Information card for entry 7101472

Structure parameters

• Common name: in paper 3a
• Formula: C34 H29 N O2 S
• Calculated formula: C34 H29 N O2 S
• SMILES: s1c(ncc1)[C@H]1[C@]2(C(=O)c3ccccc3)[C@@H]3C(=C(c4ccccc4)c4ccccc4)[C@H]1C=C[C@H]23.C(=O)(C)C.s1c(ncc1)[C@@H]1[C@@]2(C(=O)c3ccccc3)[C@H]3C(=C(c4ccccc4)c4ccccc4)[C@@H]1C=C[C@@H]23.C(=O)(C)C
• Title of publication: Coupling-Isomerization-Claisen Sequences - Mechanistic Dichotomies in Hetero Domino Reactions
• Authors of publication: D.D'Souza; T.J.J.Muller; F.Rominger
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 39
• a: 10.7645 ± 0.0004 Å
• b: 10.8448 ± 0.0003 Å
• c: 13.3319 ± 0.0005 Å
• α: 78.687 ± 0.001°
• β: 69.861 ± 0.001°
• γ: 68.875 ± 0.001°
• Cell volume: 1358.37 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No