Information card for entry 4121624

Structure parameters

• Formula: C12 H15 Cl N3 O3 S
• Calculated formula: C12 H15 Cl N3 O3 S
• Title of publication: C-H Methylation of Heteroarenes Inspired by Radical SAM Methyl Transferase.
• Authors of publication: Gui, Jinghan; Zhou, Qianghui; Pan, Chung-Mao; Yabe, Yuki; Burns, Aaron C.; Collins, Michael R.; Ornelas, Martha A.; Ishihara, Yoshihiro; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 13
• Pages of publication: 4853 - 4856
• a: 33.464 ± 0.004 Å
• b: 5.2123 ± 0.0006 Å
• c: 16.8968 ± 0.0017 Å
• α: 90°
• β: 101.711 ± 0.004°
• γ: 90°
• Cell volume: 2885.9 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No