Information card for entry 4022880

Structure parameters

• Formula: C21 H17 Cr N O5
• Calculated formula: C21 H17 Cr N O6
• SMILES: [Cr]12345([c]6(n7ccc8ccccc78)[c]1([cH]2[cH]3[cH]4[c]56C)C1OCCO1)(C#[O])(C#[O])C#[O].O.O
• Title of publication: Stereoselective Synthesis of Both Enantiomers of N-Aryl Indoles with Axially Chiral N-C Bonds
• Authors of publication: Ken Kamikawa; Shunsuke Kinoshita; Masaru Furusyo; Shin Takemoto; Hiroyuki Matsuzaka; Motokazu Uemura
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3394 - 3402
• a: 7.72 ± 0.02 Å
• b: 26.56 ± 0.08 Å
• c: 9.43 ± 0.04 Å
• α: 90°
• β: 89.8 ± 0.2°
• γ: 90°
• Cell volume: 1933 ± 11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1976
• Residual factor for significantly intense reflections: 0.1026
• Weighted residual factors for significantly intense reflections: 0.2551
• Weighted residual factors for all reflections included in the refinement: 0.3137
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No