Information card for entry 7243494

Structure parameters

• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: O=C1NC2(Oc3c1cccc3)CCCCC2
• Title of publication: ZnCl2-promoted domino reaction of 2-hydroxybenzonitriles with ketones for synthesis of 1,3-benzoxazin-4-ones
• Authors of publication: Su, Ziqi; Chai, Hongxin; Xu, Juan; Li, Jiarong
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 48
• Pages of publication: 29906 - 29911
• a: 6.8238 ± 0.0003 Å
• b: 14.8389 ± 0.0007 Å
• c: 10.849 ± 0.0003 Å
• α: 90°
• β: 96.975 ± 0.003°
• γ: 90°
• Cell volume: 1090.41 ± 0.08 ų
• Cell temperature: 104.9 K
• Ambient diffraction temperature: 104.9 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: 0.0486
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No