Information card for entry 1507046

Structure parameters

• Chemical name: 3,4:15,16-Dibenzo-5,14-dioxa-bicyclo[16.3.1]docosa-1,3,15,17-tetraen-22-one
• Formula: C28 H32 O3
• Calculated formula: C28 H32 O3
• SMILES: O1c2c(C=C3CCCC(=Cc4ccccc4OCCCCCCCC1)C3=O)cccc2
• Title of publication: A new family of macrocycles produced by sequential Claisen-Schmidt condensations.
• Authors of publication: Higham, Luke T.; Kreher, Ulf P.; Raston, Colin L.; Scott, Janet L.; Strauss, Christopher R.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 3257 - 3259
• a: 5.8657 ± 0.0002 Å
• b: 13.2154 ± 0.0004 Å
• c: 30.0592 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2330.12 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• 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: 0.1755
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No