Information card for entry 7128020

Structure parameters

• Formula: C18 H16 Br N O
• Calculated formula: C18 H16 Br N O
• SMILES: Brc1ccc(cc1)C1C2(CC2)c2cc(ccc2C(=O)N1)C
• Title of publication: Cobalt(iii)-catalyzed redox-neutral [4+2]-annulation of N-chlorobenzamides/acrylamides with alkylidenecyclopropanes at room temperature.
• Authors of publication: Ramesh, Balu; Jeganmohan, Masilamani
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 30
• Pages of publication: 3692 - 3695
• a: 14.4966 ± 0.0016 Å
• b: 10.4123 ± 0.0011 Å
• c: 11.2334 ± 0.001 Å
• α: 90°
• β: 111.258 ± 0.005°
• γ: 90°
• Cell volume: 1580.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1245
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.674
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No