Information card for entry 1545376

Structure parameters

• Chemical name: 5-[(Benzo[<i>d</i>][1,3]dioxol-5-yl)methyl]-3-[4-(pyridin-2-yl)phenyl]-4,5-dihydroisoxazole
• Formula: C22 H18 N2 O3
• Calculated formula: C22 H18 N2 O3
• SMILES: O1COc2c1cc(cc2)CC1ON=C(C1)c1ccc(cc1)c1ncccc1
• Title of publication: 5-[(Benzo[<i>d</i>][1,3]dioxol-5-yl)methyl]-3-[4-(pyridin-2-yl)phenyl]-4,5-dihydroisoxazole
• Authors of publication: El-Khatatneh, Nasseem; Vinayaka, A. C.; Chandra; Sadashiva, M. P.; Jeyaseelan, S.; Mahendra, M.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 2
• Pages of publication: x170278
• a: 17.548 ± 0.005 Å
• b: 8.719 ± 0.003 Å
• c: 12.237 ± 0.004 Å
• α: 90°
• β: 108.38 ± 0.009°
• γ: 90°
• Cell volume: 1776.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes