Information card for entry 4035605

Structure parameters

• Formula: C16 H20 Cl N O2
• Calculated formula: C16 H20 Cl N O2
• SMILES: C1CCC[C@]23[C@H]1[NH+](CC2)Cc1c3cc2OCOc2c1.[Cl-].C1CCC[C@@]23[C@@H]1[NH+](CC2)Cc1c3cc2OCOc2c1.[Cl-]
• Title of publication: Total Synthesis of (±)-Crinane from 6,6-Dibromobicyclo[3.1.0]hexane Using a 5- exo- trig Radical Cyclization Reaction to Assemble the C3a-Arylated Perhydroindole Substructure.
• Authors of publication: Lan, Ping; Banwell, Martin G.; Willis, Anthony C.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 8493 - 8498
• a: 7.0293 ± 0.0003 Å
• b: 9.9371 ± 0.0007 Å
• c: 11.3882 ± 0.0008 Å
• α: 111.307 ± 0.003°
• β: 101.28 ± 0.004°
• γ: 92.617 ± 0.004°
• Cell volume: 720.83 ± 0.08 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0596
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections: 0.1102
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No