Information card for entry 4030086

Structure parameters

• Chemical name: 1-(2'-p-bromophenyl-2'-hydroxyiminoethyl)-5,5'-diethyldipyrromethane
• Formula: C21 H24 Br N3 O
• Calculated formula: C21 H21.5 Br N3 O
• SMILES: Brc1ccc(C(=N\O)\Cc2[nH]c(cc2)C(c2[nH]ccc2)(CC)CC)cc1
• Title of publication: Reactions of Nitrosoalkenes with Dipyrromethanes and Pyrroles: Insight into the Mechanistic Pathway.
• Authors of publication: Nunes, Sandra C. C.; Lopes, Susana M. M.; Gomes, Clara S. B.; Lemos, Américo; Pais, Alberto A. C. C.; Pinho E Melo, Teresa M V D
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 10456
• a: 9.57 ± 0.002 Å
• b: 14.501 ± 0.003 Å
• c: 16.059 ± 0.003 Å
• α: 115.824 ± 0.008°
• β: 92.346 ± 0.01°
• γ: 93.969 ± 0.01°
• Cell volume: 1994.9 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1498
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No