Information card for entry 4033134

Structure parameters

• Formula: C15 H19 N O6
• Calculated formula: C15 H19 N O6
• Title of publication: Observation of a Tricyclic[4.1.0.02,4]heptane During a Michael Addition-Ring Closure Reaction and a Computational Study on Its Mechanism of Formation.
• Authors of publication: Farren-Dai, Marco; Thompson, John R.; Bernardi, Anna; Colombo, Cinzia; Bennet, Andrew J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12511 - 12519
• a: 11.1968 ± 0.0009 Å
• b: 11.258 ± 0.001 Å
• c: 12.7572 ± 0.0011 Å
• α: 93.18 ± 0.004°
• β: 100.48 ± 0.004°
• γ: 98.749 ± 0.004°
• Cell volume: 1557.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0617
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No