Information card for entry 1505472

Structure parameters

• Formula: C18 H10 N2 O4
• Calculated formula: C18 H10 N2 O4
• SMILES: c1(cc(cc2C(C(=O)C3=C(C(=O)c4c3c(ccc4)O)c12)=N#N)C)O
• Title of publication: Total synthesis of isoprekinamycin: structural evidence for enhanced diazonium ion character and growth inhibitory activity toward cancer cells.
• Authors of publication: Liu, Wei; Buck, Matthew; Chen, Nan; Shang, Muhong; Taylor, Nicholas J.; Asoud, Jalil; Wu, Xing; Hasinoff, Brian B.; Dmitrienko, Gary I.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 15
• Pages of publication: 2915 - 2918
• a: 4.8053 ± 0.0005 Å
• b: 14.6913 ± 0.0016 Å
• c: 18.927 ± 0.002 Å
• α: 90°
• β: 91.02 ± 0.003°
• γ: 90°
• Cell volume: 1336 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0847
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No