Information card for entry 4023444

Structure parameters

• Formula: C31 H42 Br N O5 S
• Calculated formula: C31 H42 Br N O5 S
• Title of publication: Synthetic Studies toward Halichlorine: Complex Azaspirocycle Formation with Use of an NBS-Promoted Semipinacol Reaction
• Authors of publication: Paul B. Hurley; Gregory R. Dake
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4131 - 4138
• a: 13.8742 ± 0.0016 Å
• b: 7.6796 ± 0.0009 Å
• c: 15.197 ± 0.0015 Å
• α: 90°
• β: 111.993 ± 0.004°
• γ: 90°
• Cell volume: 1501.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No