Information card for entry 7101473

Structure parameters

• Common name: in paper 4b
• Formula: C35 H24 Cl N O
• Calculated formula: C35 H24 Cl N O
• SMILES: Clc1ccc(C(=O)/C(=C/c2ccc(cc2)C#N)c2c(C(c3ccccc3)c3ccccc3)cccc2)cc1
• 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: 9.142 ± 0.0003 Å
• b: 11.3244 ± 0.0004 Å
• c: 14.2565 ± 0.0005 Å
• α: 71.9 ± 0.001°
• β: 89.355 ± 0.001°
• γ: 77.085 ± 0.001°
• Cell volume: 1364.72 ± 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: 0.1021
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No