Information card for entry 7152068

Structure parameters

• Formula: C14 H13 N3 O2
• Calculated formula: C14 H13 N3 O2
• SMILES: n1ccccc1C(=O)NC=NOCc1ccccc1
• Title of publication: Z-Formamidoximes in molecular folding and macrocycles.
• Authors of publication: Zhao, Weiwen; Wang, Ruiyao; Petitjean, Anne
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 22
• Pages of publication: 7647 - 7651
• a: 11.7004 ± 0.0012 Å
• b: 15.9776 ± 0.0013 Å
• c: 7.1602 ± 0.0006 Å
• α: 90°
• β: 107.25 ± 0.005°
• γ: 90°
• Cell volume: 1278.4 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0717
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No