Information card for entry 1505284

Structure parameters

• Formula: C148 H176 O26
• Calculated formula: C136 H152 O20
• SMILES: O1c2cc(Oc3c(c4Oc5cc(Oc6cc7cc(Oc8cc(Oc9c(c%10Oc%11cc(Oc%12c(c1cc(c%12)C1Oc%12cc%13OC(Oc%14cc%15OC7Oc7cc%16OC(Oc%17cc(O1)c1cc%17C(c%16cc7C(c%15cc%14C(c%13cc%12C1CCCCCCCCCCC)CCCCCCCCCCC)CCCCCCCCCCC)CCCCCCCCCCC)c(c%10)c9)c(c4)c3)C=O)c(cc%11C)C)C=O)c(cc8C)C)c6C=O)c(cc5C)C)C=O)c(cc2C)C
• Title of publication: Electrophilic substitution of deep cavity cavitands: selective exo functionalization of molecular concavity.
• Authors of publication: Srinivasan, Kannupal; Gibb, Bruce C.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 745 - 748
• a: 14.8357 ± 0.0003 Å
• b: 27.4469 ± 0.0006 Å
• c: 34.5254 ± 0.001 Å
• α: 90°
• β: 93.01 ± 0.01°
• γ: 90°
• Cell volume: 14039.1 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.2153
• Residual factor for significantly intense reflections: 0.1048
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.1867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No