Information card for entry 7156972

Structure parameters

• Formula: C17 H12 N2 O2
• Calculated formula: C17 H12 N2 O2
• Title of publication: Stereoselective construction of deoxy-cruciferane alkaloids by NHC-catalyzed intramolecular annulation of homoenolate with quinazolinone.
• Authors of publication: Ahire, Milind M.; Pol, Mahesh D.; Kavale, Dattatry S.; Gonnade, Rajesh G.; Mhaske, Santosh B.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 30
• Pages of publication: 7135 - 7139
• a: 8.2455 ± 0.0012 Å
• b: 11.3533 ± 0.0016 Å
• c: 13.652 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1278 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No