Information card for entry 4027791

Structure parameters

• Formula: C14 H19 N3 O3
• Calculated formula: C14 H19 N3 O3
• SMILES: C12c3ccccc3C(N2)=NCCOCCOCCN=1.O
• Title of publication: Phthalocrowns: Isoindoline-Crown Ether Macrocycles
• Authors of publication: Ingrid-Suzy Tamgho; James T. Engle; Christopher J. Ziegler
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 11372 - 11376
• a: 10.461 ± 0.005 Å
• b: 8.172 ± 0.004 Å
• c: 16.1 ± 0.007 Å
• α: 90°
• β: 95.244 ± 0.008°
• γ: 90°
• Cell volume: 1370.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0597
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No