Information card for entry 4037746

Structure parameters

• Common name: Br-py-Ar
• Formula: C13 H12 Br N O
• Calculated formula: C13 H12 Br N O
• SMILES: Brc1c[nH]c(c1)C(=O)c1cc(cc(c1)C)C
• Title of publication: Use of the Nascent Isocyclic Ring to Anchor Assembly of the Full Skeleton of Model Chlorophylls
• Authors of publication: Wang, Pengzhi; Lu, Futai; Lindsey, Jonathan S.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2019
• a: 3.9928 ± 0.0002 Å
• b: 20.0972 ± 0.0006 Å
• c: 28.7175 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2304.41 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0473
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No