Information card for entry 7154334

Structure parameters

• Formula: C26 H18 Br N3 O
• Calculated formula: C26 H18 Br N3 O
• SMILES: Brc1cc2[nH]cc([C@@]34N(CCc5c6ccccc6[nH]c35)C(=O)c3ccccc43)c2cc1
• Title of publication: Organocatalytic enantioselective Friedel-Crafts reaction: an efficient access to chiral isoindolo-β-carboline derivatives.
• Authors of publication: Fang, Fang; Hua, Genghong; Shi, Feng; Li, Pengfei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 4395 - 4398
• a: 11.7456 ± 0.0002 Å
• b: 13.5528 ± 0.0003 Å
• c: 13.0646 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2079.7 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No