Information card for entry 1508593

Structure parameters

• Formula: C16 H22 Br N O5
• Calculated formula: C16 H22 Br N O5
• SMILES: Br[C@H]1[C@]23[C@@]45[C@](N(CC5)C)([C@@H]5O[C@@H]5C(=O)[C@H]4[C@@]2(O[C@@H]1O)C)CC3.O
• Title of publication: Rapid construction of the aza-propellane core of acutumine via a photochemical [2 + 2] cycloaddition reaction.
• Authors of publication: Navarro, Raul; Reisman, Sarah E.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 4354 - 4357
• a: 7.2279 ± 0.0003 Å
• b: 12.4336 ± 0.0005 Å
• c: 17.6522 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1586.38 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0728
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.534
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No