Information card for entry 7153812

Structure parameters

• Formula: C16 H16 Br N O2
• Calculated formula: C16 H16 Br N O2
• SMILES: Br[C@]12[C@H]3N(Cc4c(cc5OCOc5c4)[C@H]3C=CC1)CC2.Br[C@@]12[C@@H]3N(Cc4c(cc5OCOc5c4)[C@@H]3C=CC1)CC2
• Title of publication: Total synthesis of lycorine-type alkaloids by cyclopropyl ring-opening rearrangement.
• Authors of publication: Liu, Dandan; Ai, Long; Li, Fan; Zhao, Annan; Chen, Jingbo; Zhang, Hongbin; Liu, Jianping
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 20
• Pages of publication: 3191 - 3200
• a: 7.7674 ± 0.0011 Å
• b: 9.4798 ± 0.0013 Å
• c: 9.7608 ± 0.0014 Å
• α: 103.452 ± 0.002°
• β: 95.382 ± 0.002°
• γ: 93.343 ± 0.002°
• Cell volume: 693.53 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No