Information card for entry 7155877

Structure parameters

• Formula: C23 H27 Br N2 O2
• Calculated formula: C23 H27 Br N2 O2
• SMILES: [Br-].O(C(=O)c1c(c([nH]c1C)C=c1[nH+]c(c(c1C)CC)C)C)Cc1ccccc1
• Title of publication: Deuteration and tautomeric reactivity of the 1-methyl functionality of free-base dipyrrins
• Authors of publication: Groves, Brandon R.; Cameron, T. Stanley; Thompson, Alison
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 24.515 ± 0.0015 Å
• b: 8.318 ± 0.0004 Å
• c: 22.0494 ± 0.0015 Å
• α: 90°
• β: 100.632 ± 0.003°
• γ: 90°
• Cell volume: 4419 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No