Information card for entry 7152600

Structure parameters

• Formula: C19 H20 Br N O3
• Calculated formula: C19 H20 Br N O3
• SMILES: c1(cc(c(c2c3ccccc3n(c12)C(=O)OC(C)(C)C)Br)C)OC
• Title of publication: Novel approach to biscarbazole alkaloids via Ullmann coupling - synthesis of murrastifoline-A and bismurrayafoline-A.
• Authors of publication: Börger, Carsten; Kataeva, Olga; Knölker, Hans-Joachim
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 36
• Pages of publication: 7269 - 7273
• a: 8.8228 ± 0.0003 Å
• b: 20.4039 ± 0.0007 Å
• c: 9.9068 ± 0.0004 Å
• α: 90°
• β: 106.586 ± 0.002°
• γ: 90°
• Cell volume: 1709.21 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0545
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No