Information card for entry 1505346

Structure parameters

• Formula: C80 H88 Ca2 N4 O20
• Calculated formula: C80 H88 Ca2 N4 O20
• SMILES: [Ca]1234([O]=C(C(=C\c5ccccc5)/c5ccccc5NC(=O)OC(C)(C)C)[O]1[Ca]1(OC(=O)C(=C\c5ccccc5)/c5ccccc5NC(=[O]2)OC(C)(C)C)([O]=C([O]31)/C(=C\c1ccccc1)c1ccccc1NC(=O)OC(C)(C)C)([O]=C(Nc1c(C(=C\c2ccccc2)\C(=O)O4)cccc1)OC(C)(C)C)([OH2])[OH2])([OH2])[OH2]
• Title of publication: Development and application of a direct vinyl lithiation of cis-stilbene and a directed vinyl lithiation of an unsymmetrical cis-stilbene.
• Authors of publication: Cotter, Juliet; Hogan, Anne-Marie L; O'Shea, Donal F
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 1493 - 1496
• a: 9.962 ± 0.003 Å
• b: 14.881 ± 0.004 Å
• c: 15.08 ± 0.005 Å
• α: 65.539 ± 0.005°
• β: 77.155 ± 0.005°
• γ: 81.79 ± 0.005°
• Cell volume: 1980.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1138
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No