Information card for entry 7109495

Structure parameters

• Formula: C16 H17 N
• Calculated formula: C16 H17 N
• SMILES: N1([C@@H](c2ccccc2)C1)[C@H](c1ccccc1)C
• Title of publication: Three-component reaction of small-ring cyclic amines with arynes and acetonitrile
• Authors of publication: David Stephens; Yu Zhang; Mathew Cormier; Gabriel Chavez; Hadi Arman; Oleg V. Larionov
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6558
• a: 7.736 ± 0.004 Å
• b: 8.914 ± 0.004 Å
• c: 9.594 ± 0.004 Å
• α: 90°
• β: 98.839 ± 0.006°
• γ: 90°
• Cell volume: 653.7 ± 0.5 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No