Information card for entry 7152734

Structure parameters

• Formula: C19 H24 Cl N O2
• Calculated formula: C19 H24 Cl N O2
• SMILES: Clc1ccc(cc1)C[C@]1([C@@]2([C@@H](N(=O)=O)C[C@@]1(C)C(=C2C)C)C)C
• Title of publication: Enantio- and periselective nitroalkene Diels-Alder reaction.
• Authors of publication: Narcis, Maurice J.; Sprague, Daniel J.; Captain, Burjor; Takenaka, Norito
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 46
• Pages of publication: 9134 - 9136
• a: 8.3206 ± 0.0004 Å
• b: 8.3369 ± 0.0004 Å
• c: 25.7561 ± 0.0014 Å
• α: 93.355 ± 0.001°
• β: 95.323 ± 0.001°
• γ: 93.682 ± 0.001°
• Cell volume: 1771.53 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No