Information card for entry 1501879

Structure parameters

• Formula: C28 H29 N3 O3
• Calculated formula: C28 H29 N3 O3
• SMILES: O=C1[C@]2(N(N=N[C@@]1([C@H]([C@@H]2c1ccc(OC)cc1)c1ccc(OC)cc1)C)Cc1ccccc1)C.O=C1[C@@]2(N(N=N[C@]1([C@@H]([C@H]2c1ccc(OC)cc1)c1ccc(OC)cc1)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: 16.7182 ± 0.0013 Å
• b: 15.0048 ± 0.0012 Å
• c: 9.8096 ± 0.0008 Å
• α: 90°
• β: 102.86 ± 0.0008°
• γ: 90°
• Cell volume: 2399 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No