Information card for entry 1507460

Structure parameters

• Formula: C27 H40 Br N3 O6
• Calculated formula: C27 H39 Br N3 O6
• SMILES: Brc1ccc(NC(=O)O[C@H]2CC[C@H](/C2=C\OC(=O)N(C(C)C)C(C)C)OC(=O)N(C(C)C)C(C)C)cc1
• Title of publication: Synthesis of an Ethynyl Carbamate and Application for Enantioselective Cyclocarbolithiation
• Authors of publication: Gralla, Gabriele; Wibbeling, Birgit; Hoppe, Dieter
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 13
• Pages of publication: 2193
• a: 11.468 ± 0.005 Å
• b: 12.686 ± 0.004 Å
• c: 20.298 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2953 ± 1.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.234
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No