Information card for entry 7239004

Structure parameters

• Common name: macrocycle
• Chemical name: (4E,16E)-2,8-Dioxa-16-methoxycarbonyltricyclo[16.3.1.09,14]docosane-1(22),4,9(14),16,18,20-hexaen-13-one
• Formula: C22 H24 O5
• Calculated formula: C22 H24 O5
• Title of publication: The Baylis‒Hillman acetates in organic synthesis: development of a facile strategy for synthesis of functionalized unsaturated benzo-fused macrocyclic ethers and [n] metacyclophanes
• Authors of publication: Basavaiah, Deevi; Kumar, Katta Santosh; Aravindu, Kunche; Lingaiah, Balthu
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 25
• Pages of publication: 9629
• a: 15.8167 ± 0.0012 Å
• b: 8.221 ± 0.0006 Å
• c: 15.9694 ± 0.0012 Å
• α: 90°
• β: 116.312 ± 0.001°
• γ: 90°
• Cell volume: 1861.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0567
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No