Information card for entry 4123799

Structure parameters

• Formula: C20 H20 N2 O4
• Calculated formula: C20 H20 N2 O4
• SMILES: O1N2[C@@H]3[C@@]45C(Nc6c5cccc6)=C([C@@H](C3)[C@]1(C(=O)C)C[C@@H]2C4)C(=O)OC.O1N2[C@H]3[C@]45C(Nc6c5cccc6)=C([C@H](C3)[C@@]1(C(=O)C)C[C@H]2C4)C(=O)OC
• Title of publication: A Synthesis of Alsmaphorazine B Demonstrates the Chemical Feasibility of a New Biogenetic Hypothesis.
• Authors of publication: Hong, Allen Y.; Vanderwal, Christopher D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 23
• Pages of publication: 7306 - 7309
• a: 6.085 ± 0.0004 Å
• b: 23.7722 ± 0.0015 Å
• c: 11.9955 ± 0.0007 Å
• α: 90°
• β: 103.126 ± 0.0008°
• γ: 90°
• Cell volume: 1689.86 ± 0.18 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0572
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No