Information card for entry 4036515

Structure parameters

• Formula: C23 H20 Br N O
• Calculated formula: C23 H20 Br N O
• SMILES: Brc1cc2c3c(C(=O)N(c2cc1)c1c(cccc1)C(C)(C)C)cccc3
• Title of publication: Catalytic Enantioselective Synthesis of N-C Axially Chiral Phenanthridin-6-one Derivatives.
• Authors of publication: Hirata, Tomoaki; Takahashi, Isao; Suzuki, Yuya; Yoshida, Hiroaki; Hasegawa, Hiroshi; Kitagawa, Osamu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 1
• Pages of publication: 318 - 323
• a: 6.4683 ± 0.0009 Å
• b: 13.4256 ± 0.0019 Å
• c: 11.0713 ± 0.0016 Å
• α: 90°
• β: 101.845 ± 0.002°
• γ: 90°
• Cell volume: 941 ± 0.2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0178
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.0417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No