Information card for entry 4023053

Structure parameters

• Formula: C21 H19 N3 O2
• Calculated formula: C21 H19 N3 O2
• SMILES: c12ccccc1c1c(C(=O)NCCC1c1c3cc(ccc3[nH]c1)OC)[nH]2
• Title of publication: Preparation of Novel Unsymmetrical Bisindoles under Solvent-Free Conditions: Synthesis, Crystal Structures, and Mechanistic Aspects
• Authors of publication: Hanns Martin Kaiser; Ivo Zenz; Wei Fun Lo; Anke Spannenberg; Kristin Schröder; Haijun Jiao; Dirk Gördes; Matthias Beller; Man Kin Tse
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 8847 - 8858
• a: 12.698 ± 0.003 Å
• b: 8.0757 ± 0.0016 Å
• c: 17.149 ± 0.003 Å
• α: 90°
• β: 102.88 ± 0.03°
• γ: 90°
• Cell volume: 1714.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 0.811
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No