Information card for entry 1516064

Structure parameters

• Formula: C15 H19 N O
• Calculated formula: C15 H19 N O
• SMILES: N1(C(c2ccccc2)(C)C)[C@@H]2C=C[C@H]1COC2
• Title of publication: An efficient synthesis of bridged heterocycles from an Ir(I) bis-amination/ring-closing metathesis sequence.
• Authors of publication: Brawn, Ryan A.; Guimarães, Cristiano R W; McClure, Kim F.; Liras, Spiros
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 4802 - 4805
• a: 10.9646 ± 0.0003 Å
• b: 34.3413 ± 0.0011 Å
• c: 6.972 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2625.23 ± 0.13 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No