Information card for entry 4027792

Structure parameters

• Formula: C14 H17 N3 O2
• Calculated formula: C14 H17 N3 O2
• SMILES: O1CCN=C2NC(=NCCOCC1)c1ccccc21
• 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: 8.9063 ± 0.0003 Å
• b: 10.331 ± 0.0003 Å
• c: 13.8954 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1278.53 ± 0.07 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: 0.0259
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No