Information card for entry 1575457

Structure parameters

• Chemical name: (Z)-2-benzyl-2-((9-chloro-5-tosyl-5H-dibenzo[b,g][1,4]oxazocin-7-yl)methyl)malononitrile
• Formula: C32 H24 Cl N3 O3 S
• Calculated formula: C32 H24 Cl N3 O3 S
• Title of publication: Construction of dibenzo[1,4]oxazocines <i>via</i> palladium-catalysed arylalkylation of allenamides.
• Authors of publication: Pu, Yue; Xue, Qiaoli; Yan, Liqin; Xie, Xiaotian; Zhao, Haixia; Tang, Kaijie; Shang, Yongjia; Wang, Jian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 76
• Pages of publication: 14645 - 14648
• a: 9.1264 ± 0.0004 Å
• b: 12.833 ± 0.0006 Å
• c: 13.3568 ± 0.0006 Å
• α: 105.538 ± 0.002°
• β: 94.907 ± 0.002°
• γ: 105.754 ± 0.002°
• Cell volume: 1429.26 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2577
• Weighted residual factors for all reflections included in the refinement: 0.2817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No