Information card for entry 1545325

Structure parameters

• Formula: C40 H39 N3 O2
• Calculated formula: C40 H39 N3 O2
• SMILES: O([C@@H]([C@H]1N2C[C@@H]([C@H](C1)CC2)C=C)c1c2ccccc2ncc1)C(=O)c1ccccc1N(c1ccccc1C)c1ccccc1C
• Title of publication: Catalytic Asymmetric Chlorocyclization of 2-Vinylphenylcarbamates for Synthesis of 1,4-Dihydro-2H-3,1-benzoxazin-2-one Derivatives.
• Authors of publication: Yu, Yan-Min; Huang, Ya-Nan; Deng, Jun
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 1224 - 1227
• a: 14.658 ± 0.006 Å
• b: 7.843 ± 0.003 Å
• c: 14.692 ± 0.006 Å
• α: 90°
• β: 109.942 ± 0.008°
• γ: 90°
• Cell volume: 1587.8 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No