Information card for entry 7127221

Structure parameters

• Formula: C19 H21 N3 O2
• Calculated formula: C19 H23 N3 O2
• SMILES: O=C(OC(C)(C)C)N1[C@H]2CC[C@@H]1[C@H]1CC=CC[C@@H]2C1=C(C#N)C#N
• Title of publication: Selective ring-rearrangement or ring-closing metathesis of bicyclo[3.2.1]octenes.
• Authors of publication: Semenova, Evgeniya; Lahtigui, Ouidad; Scott, Sarah K.; Albritton, Matthew; Abboud, Khalil A.; Ghiviriga, Ion; Roitberg, Adrian E.; Grenning, Alexander J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 79
• Pages of publication: 11779 - 11782
• a: 8.5708 ± 0.0002 Å
• b: 17.0112 ± 0.0004 Å
• c: 12.3358 ± 0.0003 Å
• α: 90°
• β: 106.285 ± 0.0006°
• γ: 90°
• Cell volume: 1726.4 ± 0.07 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No