Information card for entry 7041608

Structure parameters

• Formula: C21 H17 N
• Calculated formula: C21 H17 N
• SMILES: n1(c2ccccc2cc1c1ccccc1)Cc1ccccc1
• Title of publication: Borane-catalyzed indole synthesis through intramolecular hydroamination.
• Authors of publication: Tussing, Sebastian; Ohland, Miriam; Wicker, Garrit; Flörke, Ulrich; Paradies, Jan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 5
• Pages of publication: 1539 - 1545
• a: 9.653 ± 0.002 Å
• b: 9.693 ± 0.002 Å
• c: 16.468 ± 0.004 Å
• α: 102.629 ± 0.006°
• β: 90.714 ± 0.005°
• γ: 92.986 ± 0.007°
• Cell volume: 1501.1 ± 0.6 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No