Information card for entry 7153456

Structure parameters

• Formula: C30 H30 N4 O2
• Calculated formula: C30 H30 N4 O2
• SMILES: C1CN([C@@](c2ccncc2)(O1)[C@]1(c2ccncc2)N(CCO1)Cc1ccccc1)Cc1ccccc1
• Title of publication: Synthetic use of the primary kinetic isotope effect in hydrogen atom transfer: generation of α-aminoalkyl radicals.
• Authors of publication: Wood, Mark E.; Bissiriou, Sabine; Lowe, Christopher; Norrish, Andrew M.; Sénéchal, Katell; Windeatt, Kim M.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 20
• Pages of publication: 4653 - 4665
• a: 8.9276 ± 0.0002 Å
• b: 14.5482 ± 0.0004 Å
• c: 10.1033 ± 0.0004 Å
• α: 90°
• β: 109.57 ± 0.001°
• γ: 90°
• Cell volume: 1236.42 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No