Information card for entry 4028819

Structure parameters

• Formula: C11 H14 N2 O4
• Calculated formula: C11 H14 N2 O4
• SMILES: O(C(=O)C[C@H]1n2c(C(=O)N[C@@H]1OC)ccc2)C.O(C(=O)C[C@@H]1n2c(C(=O)N[C@H]1OC)ccc2)C
• Title of publication: Synthesis and Anticancer Activity of All Known (-)-Agelastatin Alkaloids
• Authors of publication: Sunkyu Han; Dustin S. Siegel; Karen C. Morrison; Paul J. Hergenrother; Mohammad Movassaghi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11970 - 11984
• a: 9.4112 ± 0.0002 Å
• b: 9.797 ± 0.0002 Å
• c: 13.2108 ± 0.0002 Å
• α: 100.766 ± 0.001°
• β: 94.837 ± 0.001°
• γ: 105.426 ± 0.001°
• Cell volume: 1141.9 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0446
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No