Information card for entry 4029098

Structure parameters

• Common name: 064-1
• Formula: C18 H10 Br N3 O2
• Calculated formula: C18 H10 Br N3 O2
• SMILES: BrC1=C[C@H]2C(=CC=C1)C=C(C2(C#N)C#N)c1ccc(N(=O)=O)cc1
• Title of publication: Syntheses of donor-acceptor-functionalized dihydroazulenes.
• Authors of publication: Broman, Søren Lindbæk; Jevric, Martyn; Bond, Andrew D.; Nielsen, Mogens Brøndsted
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 1
• Pages of publication: 41 - 64
• a: 6.3351 ± 0.0004 Å
• b: 10.3758 ± 0.0007 Å
• c: 22.9687 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1509.77 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.086
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No