Information card for entry 7122116

Structure parameters

• Chemical name: (1R,3aS,9aS)-1-Azido-2-((tert-butyldimethylsilyl)oxy)-1,3a,4,9a-tetrahydro-5H-cyclopenta[e]pyrrolo[1,2-a]pyrazin-5-one
• Formula: C32 H46 Br2 N4 O4 Si2
• Calculated formula: C32 H46 Br2 N4 O4 Si2
• Title of publication: Total synthesis of (-)-agelastatin A: an S_H2' radical azidation strategy.
• Authors of publication: Tsuchimochi, Izuru; Kitamura, Yuta; Aoyama, Hiroshi; Akai, Shuji; Nakai, Keiyo; Yoshimitsu, Takehiko
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 71
• Pages of publication: 9893 - 9896
• a: 7.0818 ± 0.0002 Å
• b: 34.0727 ± 0.0011 Å
• c: 8.0223 ± 0.0015 Å
• α: 90°
• β: 105.239 ± 0.002°
• γ: 90°
• Cell volume: 1867.7 ± 0.4 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.1839
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.2276
• Weighted residual factors for all reflections included in the refinement: 0.3234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No