Information card for entry 1547505

Structure parameters

• Formula: C18 H17 N O3
• Calculated formula: C18 H17 N O3
• SMILES: C1(c2ccccc2)N(c2c(cccc2)O1)/C=C/C(=O)OCC
• Title of publication: Base-Free and Catalyst-Free Synthesis of Functionalized Dihydrobenzoxazoles via Vinylogous Carbonate to Carbamate Rearrangement.
• Authors of publication: Das, Tamal Kanti; Mondal, Santigopal; Gonnade, Rajesh G.; Biju, Akkattu T.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 20
• Pages of publication: 5597 - 5600
• a: 9.8851 ± 0.0004 Å
• b: 5.5559 ± 0.0002 Å
• c: 27.8824 ± 0.0011 Å
• α: 90°
• β: 94.53 ± 0.002°
• γ: 90°
• Cell volume: 1526.54 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No