Information card for entry 7124958

Structure parameters

• Chemical name: 4-benzyl-3-(2-methyl-1H-indol-3-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-one
• Formula: C24 H20 N2 O2
• Calculated formula: C24 H20 N2 O2
• Title of publication: Iron-catalyzed oxidative sp³ carbon-hydrogen bond functionalization of 3,4-dihydro-1,4-benzoxazin-2-ones.
• Authors of publication: Huo, Congde; Dong, Jie; Su, Yingpeng; Tang, Jing; Chen, Fengjuan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 91
• Pages of publication: 13341 - 13344
• a: 10.3006 ± 0.0008 Å
• b: 17.4826 ± 0.0016 Å
• c: 10.8631 ± 0.0007 Å
• α: 90°
• β: 92.484 ± 0.006°
• γ: 90°
• Cell volume: 1954.4 ± 0.3 ų
• Cell temperature: 294.59 ± 0.1 K
• Ambient diffraction temperature: 294.59 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1924
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.2135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No