Information card for entry 4038878

Structure parameters

• Formula: C20 H18 Br N O2
• Calculated formula: C20 H18 Br N O2
• SMILES: Brc1ccc2c(Oc3c(N4[C@@H]2[C@H]2C(=O)C[C@@H]4CC2)ccc(c3)C)c1
• Title of publication: Direct Amine-Catalyzed Enantioselective Synthesis of Pentacyclic Dibenzo[<i>b</i>,<i>f</i>][1,4]oxazepine/Thiazepine-Fused Isoquinuclidines along with DFT Calculations.
• Authors of publication: Yadav, Jyothi; Pawar, Amol Prakash; Nagare, Yadav Kacharu; Iype, Eldhose; Rangan, Krishnan; Ohshita, Joji; Kumar, Dalip; Kumar, Indresh
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 6.4266 ± 0.0003 Å
• b: 15.5268 ± 0.0006 Å
• c: 16.3329 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1629.77 ± 0.12 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0311
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No