Information card for entry 7152438

Structure parameters

• Formula: C21 H18 Cl N O3 S
• Calculated formula: C21 H18 Cl N O3 S
• SMILES: c1(cc(cc2c3ccccc3n(c12)S(=O)(=O)c1ccc(cc1)C)CCl)OC
• Title of publication: First total synthesis of the biscarbazole alkaloid oxydimurrayafoline.
• Authors of publication: Börger, Carsten; Krahl, Micha P.; Gruner, Margit; Kataeva, Olga; Knölker, Hans-Joachim
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 27
• Pages of publication: 5189 - 5193
• a: 11.27 ± 0.002 Å
• b: 12.954 ± 0.002 Å
• c: 13.331 ± 0.001 Å
• α: 90°
• β: 108.9 ± 0.01°
• γ: 90°
• Cell volume: 1841.3 ± 0.5 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No