Information card for entry 1501880

Structure parameters

• Formula: C28 H29 N O2
• Calculated formula: C28 H29 N O2
• SMILES: O=C1[C@](O)([C@@H]([C@H]([C@]1(NC/C=C/c1ccccc1)C)c1ccccc1)c1ccccc1)C.O=C1[C@@](O)([C@H]([C@@H]([C@@]1(NC/C=C/c1ccccc1)C)c1ccccc1)c1ccccc1)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: 8.3049 ± 0.0004 Å
• b: 9.498 ± 0.0004 Å
• c: 15.5636 ± 0.0007 Å
• α: 99.4404 ± 0.0005°
• β: 99.1386 ± 0.0005°
• γ: 107.537 ± 0.0005°
• Cell volume: 1126.09 ± 0.09 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: 0.0501
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No