Information card for entry 7108142

Structure parameters

• Formula: C36 H27 N O2
• Calculated formula: C36 H27 N O2
• SMILES: O(C(=O)c1ccccc1)/C(=C\c1c2ccccc2n(Cc2ccccc2)c1c1ccccc1)c1ccccc1
• Title of publication: Preparation of functional benzofurans and indoles via chemoselective intramolecular Wittig reactions
• Authors of publication: Yu-Ting Lee; Yeong-Jiunn Jang; Siang-en Syu; Shu-Chi Chou; Chia-Jui Lee; Wenwei Lin
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8135
• a: 10.6388 ± 0.0002 Å
• b: 17.7523 ± 0.0004 Å
• c: 14.6042 ± 0.0003 Å
• α: 90°
• β: 103.685 ± 0.001°
• γ: 90°
• Cell volume: 2679.89 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1566
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.2605
• Weighted residual factors for all reflections included in the refinement: 0.31
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No