Information card for entry 1555887

Structure parameters

• Formula: C19 H24 N2
• Calculated formula: C19 H24 N2
• SMILES: N1=C[C@H]2[C@]3([C@@H](C[C@@H]1C14CC5CC(C1)CC(C5)C4)C[C@@H]23)C#N.N1=C[C@@H]2[C@@]3([C@H](C[C@H]1C14CC5CC(C1)CC(C5)C4)C[C@H]23)C#N
• Title of publication: Conformationally Driven Two- and Three-Photon Cascade Processes in the Stereoselective Photorearrangement of Pyrroles.
• Authors of publication: Koovits, Paul J.; Knowles, Jonathan P.; Booker-Milburn, Kevin I
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 5608 - 5611
• a: 13.6186 ± 0.0006 Å
• b: 6.4135 ± 0.0003 Å
• c: 17.071 ± 0.0009 Å
• α: 90°
• β: 97.35 ± 0.003°
• γ: 90°
• Cell volume: 1478.78 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No