Information card for entry 7041611

Structure parameters

• Formula: C22 H19 N O
• Calculated formula: C22 H19 N O
• SMILES: O(c1ccc(Cn2c3ccccc3cc2c2ccccc2)cc1)C
• 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: 18.053 ± 0.003 Å
• b: 9.2454 ± 0.0013 Å
• c: 19.716 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3290.7 ± 0.9 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No