Information card for entry 2216648

Structure parameters

• Chemical name: (5R)-5,9,9-Trimethyl-5,6,7,8-tetrahydro-5,8-methanoquinoxaline
• Formula: C12 H16 N2
• Calculated formula: C12 H16 N2
• SMILES: n1ccnc2[C@H]3CC[C@@](c12)(C3(C)C)C
• Title of publication: (5<i>R</i>)-5,9,9-Trimethyl-5,6,7,8-tetrahydro-5,8-methanoquinoxaline: a chiral Mills‒Nixon pyrazine
• Authors of publication: Fitchett, Christopher M.; Steel, Peter J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4899 - o4899
• a: 6.7201 ± 0.0016 Å
• b: 12.069 ± 0.003 Å
• c: 12.88 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1044.6 ± 0.4 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 3
• 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: 0.037
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes