Information card for entry 1504986

Structure parameters

• Formula: C24 H21 N O4
• Calculated formula: C24 H21 N O4
• SMILES: [C@@H]12C=CC=C[C@@H]([C@H](C\1=C\c1ccccc1)COC(=O)c1ccc(cc1)N(=O)=O)C2.[C@H]12C=CC=C[C@H]([C@@H](C\1=C\c1ccccc1)COC(=O)c1ccc(cc1)N(=O)=O)C2
• Title of publication: Chromium(0)-promoted [6pi + 2pi] cycloadditions of allenes with cycloheptatriene.
• Authors of publication: Rigby, James H.; Laurent, Stéphane B; Kamal, Zeeshan; Heeg, Mary Jane
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 24
• Pages of publication: 5609 - 5612
• a: 21.6415 ± 0.0015 Å
• b: 7.7284 ± 0.0005 Å
• c: 11.7898 ± 0.0008 Å
• α: 90°
• β: 102.402 ± 0.004°
• γ: 90°
• Cell volume: 1925.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0996
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No