Information card for entry 1556121

Structure parameters

• Common name: boeyz01
• Formula: C27 H29 N O3
• Calculated formula: C27 H29 N O3
• SMILES: O=C(OC)[C@H]1[C@H]([C@@H]2CC[C@H]1C=C2)C(=O)N1[C@H](CC[C@@H]1c1ccccc1)c1ccccc1
• Title of publication: Diels-Alder reactions of cyclic isoimidium salts.
• Authors of publication: Boeckman, Jr, Robert K; Miller, Yan; Ryder, Todd R.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 20
• Pages of publication: 4524 - 4527
• a: 9.4597 ± 0.0005 Å
• b: 10.0663 ± 0.0005 Å
• c: 23.0589 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2195.8 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No