Information card for entry 4024538

Structure parameters

• Formula: C22 H27 N3 O3
• Calculated formula: C22 H27 N3 O3
• SMILES: O([C@@H]1C=C[C@@H]2[C@@]3([C@@H](N4NC(=O)N(C4=O)C(C)C)[C@H]1C[C@H]23)c1ccccc1)CC.O([C@H]1C=C[C@H]2[C@]3([C@H](N4NC(=O)N(C4=O)C(C)C)[C@@H]1C[C@@H]23)c1ccccc1)CC
• Title of publication: Highly Regio- and Stereocontrolled Formation of Functionalized Tricyclo[4.2.1.02,8]non-3-enes
• Authors of publication: Nicolas Toselli; David Martin; Mathieu Achard; Alphonse Tenaglia; Gérard Buono
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3783 - 3791
• a: 11.229 ± 0.0003 Å
• b: 15.755 ± 0.0004 Å
• c: 11.592 ± 0.0004 Å
• α: 90°
• β: 96.017 ± 0.0009°
• γ: 90°
• Cell volume: 2039.48 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.074
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No