Information card for entry 7159397

Structure parameters

• Formula: C20 H21 N O3
• Calculated formula: C20 H21 N O3
• SMILES: O(C1OC(=O)N(c2c1cccc2)CC=C(C)C)Cc1ccccc1
• Title of publication: Convenient synthesis of <i>N</i>-alkyl-3,1-benzoxazin-2-ones from carbamate protected anthranil aldehydes and ketones <i>via</i> one-step alkylation/alkoxy rearrangement.
• Authors of publication: Tian, Guang; Jin, Wei-Li; Qin, Chuanguang; Wang, Jie
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 28
• Pages of publication: 5757 - 5761
• a: 11.1141 ± 0.0004 Å
• b: 14.4848 ± 0.0006 Å
• c: 20.8204 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3351.8 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No