Information card for entry 4123800

Structure parameters

• Formula: C20 H20 N2 O5
• Calculated formula: C20 H20 N2 O5
• SMILES: O[C@@]1(C2=Nc3c([C@@]42[C@H]2N5O[C@@]([C@@H]1C2)(C(=O)C)C[C@@H]5C4)cccc3)C(=O)OC.O[C@]1(C2=Nc3c([C@]42[C@@H]2N5O[C@]([C@H]1C2)(C(=O)C)C[C@H]5C4)cccc3)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: 8.3551 ± 0.0007 Å
• b: 8.8733 ± 0.0008 Å
• c: 12.5301 ± 0.0011 Å
• α: 76.5162 ± 0.001°
• β: 74.1344 ± 0.001°
• γ: 80.8092 ± 0.0011°
• Cell volume: 864.34 ± 0.13 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0502
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No