Information card for entry 4030818

Structure parameters

• Chemical name: (1R*,7aS*)-1-benzhydryl-tetrahydropyrrolo[1,2-c]oxazol-3(1H)-one
• Formula: C19 H19 N O2
• Calculated formula: C19 H19 N O2
• SMILES: [C@@H]1(C(c2ccccc2)c2ccccc2)OC(=O)N2CCC[C@H]12.[C@H]1(C(c2ccccc2)c2ccccc2)OC(=O)N2CCC[C@@H]12
• Title of publication: Intermolecular Reductive Coupling of Esters with Benzophenones by Low-valent Titanium: Synthesis of Diarylmethyl ketones Revisited.
• Authors of publication: Kise, Naoki; Sakurai, Toshihiko
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Pages of publication: 150317073852008
• a: 9.402 ± 0.003 Å
• b: 15.737 ± 0.003 Å
• c: 10.672 ± 0.003 Å
• α: 90°
• β: 99.933 ± 0.011°
• γ: 90°
• Cell volume: 1555.4 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No