Information card for entry 1506525

Structure parameters

• Formula: C38 H52 N4 O4
• Calculated formula: C38 H52 N4 O4
• SMILES: O=C(OCC)c1[nH]c(c(c1CC)CC)c1nc(c(c1CC)CC)=c1nc(c2[nH]c(c(c2CC)CC)C(=O)OCC)c(c1CC)CC
• Title of publication: Facile syntheses of quater-, penta-, and sexipyrroles.
• Authors of publication: Sessler, Jonathan L.; Aguilar, Apolonio; Sanchez-Garcia, David; Seidel, Daniel; Köhler, Thomas; Arp, Forrest; Lynch, Vincent M.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 1887 - 1890
• a: 7.8283 ± 0.00001 Å
• b: 10.626 ± 0.0002 Å
• c: 11.105 ± 0.0002 Å
• α: 89.465 ± 0.001°
• β: 75.808 ± 0.001°
• γ: 72.908 ± 0.001°
• Cell volume: 854.04 ± 0.02 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No