Information card for entry 4031719

Structure parameters

• Formula: C18 H19 N O4
• Calculated formula: C18 H19 N O4
• SMILES: O(C1(OC)[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3C=C([C@@H]12)C)C.O(C1(OC)[C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3C=C([C@H]12)C)C
• Title of publication: Photoinduced Decarbonylative Rearrangement of Bicyclo[2.2.2]Octenones: Synthesis of the Marasmane Skeleton.
• Authors of publication: Wang, Chun-Chieh; Ku, Yi-Chen; Chuang, Gary Jing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 10979 - 10991
• a: 9.713 ± 0.0002 Å
• b: 9.7647 ± 0.0002 Å
• c: 16.4938 ± 0.0003 Å
• α: 90°
• β: 94.827 ± 0.001°
• γ: 90°
• Cell volume: 1558.8 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No