Information card for entry 7212379

Structure parameters

• Common name: (B1),(B2):(B3),(B4)-Bis(ethylene)-(3'E,8E)-3'-(2-(B1)oxy-3- methoxybenzylidene)-8-(2-(B2)oxy-3-methoxybenzylidene)-3-(2-(B3)oxy-3- methoxyphenyl)-4-(2-(B4)oxy-3-methoxyphenyl)-3,4,5,6,7,8- hexahydrospiro(chromene-2,1'-cyclohexan)-2'-one
• Chemical name: [B1],[B2]:[B3],[B4]-Bis(ethylene)-(3'E,8E)-3'-(2-[B1]oxy-3-methoxybenzylidene)- 8-(2-[B2]oxy-3-methoxybenzylidene)-3-(2-[B3]oxy-3-methoxyphenyl)-4-(2-[B4]oxy- 3-methoxyphenyl)-3,4,5,6,7,8-hexahydrospiro[chromene-2,1'-cyclohexan]-2'-one
• Formula: C48 H48 O10
• Calculated formula: C48 H48 O10
• SMILES: O1CCOc2c(C=C3C(=O)[C@]4(OC5C(=Cc6cccc(OC)c16)CCCC=5[C@@H]1[C@@H]4c4cccc(OC)c4OCCOc4c1cccc4OC)CCC3)cccc2OC.O1CCOc2c(C=C3C(=O)[C@@]4(OC5C(=Cc6cccc(OC)c16)CCCC=5[C@H]1[C@H]4c4cccc(OC)c4OCCOc4c1cccc4OC)CCC3)cccc2OC
• Title of publication: Closing the cavity: reactive and light switchable dienone-ether macrocycles
• Authors of publication: Higham, Luke T.; Scott, Janet L.; Strauss, Christopher R.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2803
• a: 9.9151 ± 0.0001 Å
• b: 14.063 ± 0.0002 Å
• c: 14.5961 ± 0.0002 Å
• α: 73.414 ± 0.001°
• β: 81.794 ± 0.001°
• γ: 82.517 ± 0.001°
• Cell volume: 1921.96 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0615
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No