Information card for entry 7132503

Structure parameters

• Formula: C18 H13 Br N2 O
• Calculated formula: C18 H13 Br N2 O
• SMILES: Brc1nc2ccccc2n1c1c2ccccc2ccc1OC
• Title of publication: First atroposelective Chan-Lam coupling for the synthesis of C-N linked biaryls.
• Authors of publication: Ishida, Moeka; Adachi, Rina; Kobayashi, Kazuki; Yamamoto, Yukiko; Kawahara, Chinatsu; Yamada, Tsuyoshi; Aoyama, Hiroshi; Kanomata, Kyohei; Akai, Shuji; Lam, Patrick Y. S.; Sajiki, Hironao; Ikawa, Takashi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 6
• Pages of publication: 678 - 681
• a: 7.0262 ± 0.0011 Å
• b: 9.2338 ± 0.0014 Å
• c: 24.1 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1563.6 ± 0.4 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 5
• 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: 0.0309
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No