Information card for entry 1507070

Structure parameters

• Common name: resorcinarene
• Formula: C52 H72 O12
• Calculated formula: C52 H72 O12
• SMILES: Oc1c(c(O)c2C(c3c(O)c(c(O)c(C(c4cc(C(c5c(O)c(c(O)c(C(c1c2)CC)c5)COCCC)CC)c(O)c(c4O)COCCC)CC)c3)COCCC)CC)COCCC
• Title of publication: Alkoxy-, acyloxy-, and bromomethylation of resorcinarenes.
• Authors of publication: Nummelin, Sami; Falabu, Deszö; Shivanyuk, Alexander; Rissanen, Kari
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 17
• Pages of publication: 2869 - 2872
• a: 11.2747 ± 0.0002 Å
• b: 12.9814 ± 0.0002 Å
• c: 16.4661 ± 0.0004 Å
• α: 79.582 ± 0.001°
• β: 85.451 ± 0.001°
• γ: 85.545 ± 0.001°
• Cell volume: 2357.87 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No