Information card for entry 7151111

Structure parameters

• Formula: C14 H16 N2 O4
• Calculated formula: C14 H16 N2 O4
• SMILES: n1(C)c(c(c2c(N)c(OC)ccc12)C=O)C(=O)OCC
• Title of publication: Indolequinone antitumour agents: correlation between quinone structure and rate of metabolism by recombinant human NAD(P)H:quinone oxidoreductase.
• Authors of publication: Newsome, Jeffery J.; Swann, Elizabeth; Hassani, Mary; Bray, Kurtis C.; Slawin, Alexandra M. Z.; Beall, Howard D.; Moody, Christopher J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 1629 - 1640
• a: 8.5254 ± 0.0016 Å
• b: 8.6886 ± 0.0016 Å
• c: 10.3659 ± 0.0019 Å
• α: 97.728 ± 0.003°
• β: 94.587 ± 0.002°
• γ: 117.361 ± 0.003°
• Cell volume: 666.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No