Information card for entry 7239001

Structure parameters

• Common name: macrocycle
• Chemical name: (11E,21E)-2,14-Dioxa-22-methoxycarbonyltricyclo[22.3.0.015,20]heptacosane-1(24),11,15(20),16,18,21-hexaen-25-one
• Formula: C27 H34 O5
• Calculated formula: C27 H34 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: 12.518 ± 0.002 Å
• b: 8.3814 ± 0.0013 Å
• c: 23.699 ± 0.004 Å
• α: 90°
• β: 103.33 ± 0.003°
• γ: 90°
• Cell volume: 2419.5 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1089
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.2082
• Weighted residual factors for all reflections included in the refinement: 0.225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No