Information card for entry 4034404

Structure parameters

• Formula: C12 H17 Cl N2 O3
• Calculated formula: C12 H17 Cl N2 O3
• SMILES: Clc1c(OC)c(N2CCOCC2)c(N)c(OC)c1
• 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: 10.1616 ± 0.0006 Å
• b: 10.1802 ± 0.0007 Å
• c: 13.8624 ± 0.0009 Å
• α: 87.935 ± 0.006°
• β: 86.834 ± 0.005°
• γ: 64 ± 0.006°
• Cell volume: 1286.81 ± 0.16 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1703
• Weighted residual factors for all reflections included in the refinement: 0.1834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No