Information card for entry 7101570

Structure parameters

• Formula: C17 H21 N O3
• Calculated formula: C17 H21 N O3
• SMILES: N1(C(=O)OCC1)C(=O)[C@H]1CC=C[C@H]2[C@@H](CC[C@H]12)/C=C/C=C.N1(C(=O)OCC1)C(=O)[C@@H]1CC=C[C@@H]2[C@H](CC[C@@H]12)/C=C/C=C
• Title of publication: An enantioselective desymmetrisation approach to C9-substituted trans-hydrindene rings based on a diastereotopic group-selective intramolecular Diels-Alder reaction.
• Authors of publication: Bruno Linclau; Nadia Azzi; Ed Griffen; Mark E. Light
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 47
• a: 5.0398 ± 0.0017 Å
• b: 10.91 ± 0.004 Å
• c: 27.268 ± 0.007 Å
• α: 90°
• β: 90.36 ± 0.02°
• γ: 90°
• Cell volume: 1499.3 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No