Information card for entry 1501878

Structure parameters

• Formula: C26 H25 N3 O
• Calculated formula: C26 H25 N3 O
• SMILES: O=C1[C@@]2(N(N=N[C@]1([C@@H]([C@H]2c1ccccc1)c1ccccc1)C)Cc1ccccc1)C.O=C1[C@]2(N(N=N[C@@]1([C@H]([C@@H]2c1ccccc1)c1ccccc1)C)Cc1ccccc1)C
• Title of publication: Intermolecular [3 + 3]-cycloadditions of azides with the Nazarov intermediate.
• Authors of publication: Scadeng, Owen; Ferguson, Michael J.; West, F. G.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 114 - 117
• a: 9.5322 ± 0.0003 Å
• b: 10.3847 ± 0.0003 Å
• c: 12.3527 ± 0.0003 Å
• α: 84.4292 ± 0.0003°
• β: 72.2128 ± 0.0003°
• γ: 66.9269 ± 0.0003°
• Cell volume: 1070.83 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No