Information card for entry 4028487

Structure parameters

• Formula: C20 H15 N O4
• Calculated formula: C20 H15 N O4
• SMILES: n1cc2c(c3ccc4c(cc5OCOc5c4)c13)ccc(OC)c2OC
• Title of publication: Expeditious Approach to Pyrrolophenanthridones, Phenanthridines, and Benzo[c]phenanthridines via Organocatalytic Direct Biaryl-Coupling Promoted by Potassium tert-Butoxide
• Authors of publication: Subhadip De; Sourabh Mishra; Badrinath N. Kakde; Dhananjay Dey; Alakesh Bisai
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7823 - 7844
• a: 8.4402 ± 0.0004 Å
• b: 12.1368 ± 0.0006 Å
• c: 14.9524 ± 0.0008 Å
• α: 90°
• β: 90.817 ± 0.002°
• γ: 90°
• Cell volume: 1531.52 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0729
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No