Information card for entry 4034403

Structure parameters

• Formula: C15 H18 N2 O3
• Calculated formula: C15 H18 N2 O3
• SMILES: O(c1c2nc3n(c2c(OC)cc1)CCC1(C3)COC1)C
• Title of publication: Incorporating Morpholine and Oxetane into Benzimidazolequinone Antitumor Agents: The Discovery of 1,4,6,9-Tetramethoxyphenazine from Hydrogen Peroxide and Hydroiodic Acid-Mediated Oxidative Cyclizations.
• Authors of publication: Conboy, Darren; Mirallai, Styliana I.; Craig, Austin; McArdle, Patrick; Al-Kinani, Ali A; Barton, Stephen; Aldabbagh, Fawaz
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 15
• Pages of publication: 9811 - 9818
• a: 5.6645 ± 0.0008 Å
• b: 11.4388 ± 0.0017 Å
• c: 21.259 ± 0.004 Å
• α: 90°
• β: 92.242 ± 0.014°
• γ: 90°
• Cell volume: 1376.4 ± 0.4 ų
• Cell temperature: 298 ± 0.1 K
• Ambient diffraction temperature: 298 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.173
• Residual factor for significantly intense reflections: 0.1293
• Weighted residual factors for significantly intense reflections: 0.3623
• Weighted residual factors for all reflections included in the refinement: 0.39
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No