Information card for entry 4030569

Structure parameters

• Formula: C18 H17 N3 O
• Calculated formula: C18 H17 N3 O
• SMILES: Cc1ccccc1C1C2=NCCCN2c2ccccc2N=1=O
• Title of publication: Atropisomerism in amidinoquinoxaline N-oxides: effect of the ring size and substituents on the enantiomerization barriers.
• Authors of publication: Díaz, Jimena E; Vanthuyne, Nicolas; Rispaud, Hélène; Roussel, Christian; Vega, Daniel; Orelli, Liliana R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1689 - 1695
• a: 12.5837 ± 0.0018 Å
• b: 7.4112 ± 0.0009 Å
• c: 15.494 ± 0.0014 Å
• α: 90°
• β: 97.412 ± 0.01°
• γ: 90°
• Cell volume: 1432.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2128
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.2015
• Weighted residual factors for all reflections included in the refinement: 0.2632
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No