Information card for entry 7155759

Structure parameters

• Formula: C16 H16 N2 O3
• Calculated formula: C16 H16 N2 O3
• SMILES: O=C1N(C(=O)CC1NCc1oc(cc1)C)c1ccccc1
• Title of publication: Comment on "An unexpected formation of the novel 7-oxa-2azabicyclo[2.2.1]hept-5-ene skeleton during the reaction of furfurylamine with maleimides and their bioprospection using a zebrafish embryo model" by C. E. Puerto Galvis and V. V. Kouznetsov, Org. Biomol. Chem., 2013, 11, 407
• Authors of publication: Zubkov, Fedor Ivanovich; Kvyatkovskaya, Elizaveta Alexandrovna; Nikitina, Eugeniya V.; Amoyaw, Prince; Kouznetsov, Vladimir; Lazarenko , Vladimir; Khrustalev, Victor N.
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 17.231 ± 0.003 Å
• b: 14.729 ± 0.003 Å
• c: 5.6114 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1424.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1411
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No