Information card for entry 4035107

Structure parameters

• Chemical name: YAZU-K333
• Formula: C16 H13 N3
• Calculated formula: C16 H13 N3
• SMILES: [nH]1c2c(c(c1)Cc1c3c([nH]c1)nccc3)cccc2
• Title of publication: General Synthesis of Unsymmetrical 3,3'-(Aza)diindolylmethane Derivatives.
• Authors of publication: Pillaiyar, Thanigaimalai; Gorska, Ewelina; Schnakenburg, Gregor; Müller, Christa E
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 9902 - 9913
• a: 22.6168 ± 0.0009 Å
• b: 7.8822 ± 0.0003 Å
• c: 7.0176 ± 0.0003 Å
• α: 90°
• β: 90.1627 ± 0.0017°
• γ: 90°
• Cell volume: 1251.02 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No