Information card for entry 1573044

Structure parameters

• Formula: C28 H37 N3 O2
• Calculated formula: C28 H37 N3 O2
• SMILES: c12ccc([nH]1)c1c(n(CCCC)c(C)c1C(=O)CCC(=O)c1c(C)n(CCCC)c(C)c21)C
• Title of publication: Cyclo[4]pyrrole with <i>α</i>-<i>β</i> direct linkages.
• Authors of publication: Sun, Yuhua; Kitahara, Riku; Ichino, Tomoya; Ide, Yuki; Senboku, Hisanori; Shimizu, Soji; Tanaka, Takayuki; Inokuma, Yasuhide
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 46
• Pages of publication: 19571 - 19576
• a: 12.813 ± 0.0005 Å
• b: 13.3344 ± 0.0005 Å
• c: 14.2787 ± 0.0006 Å
• α: 90°
• β: 91.632 ± 0.004°
• γ: 90°
• Cell volume: 2438.58 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0514
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No