Information card for entry 4101979

Structure parameters

• Formula: C9 H5 Cl N2 O4
• Calculated formula: C9 H5 Cl N2 O4
• SMILES: C1(=O)C(=O)c2c(ccc(c2Cl)N(=O)=O)N1C
• Title of publication: Total Synthesis of the Ammosamides
• Authors of publication: Chambers C. Hughes; William Fenical
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 2528 - 2529
• a: 6.596 ± 0.011 Å
• b: 13.08 ± 0.02 Å
• c: 11.167 ± 0.018 Å
• α: 90°
• β: 101.73 ± 0.02°
• γ: 90°
• Cell volume: 943 ± 3 ų
• Cell temperature: 94 ± 2 K
• Ambient diffraction temperature: 94 ± 2 K
• Number of distinct elements: 5
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No