Information card for entry 1503772

Structure parameters

• Formula: C30 H25 N O2
• Calculated formula: C30 H25 N O2
• SMILES: O=C1N([C@@H]2[C@](c3c1cccc3)(Cc1cc(OC)ccc21)c1ccccc1)Cc1ccccc1.O=C1N([C@H]2[C@@](c3c1cccc3)(Cc1cc(OC)ccc21)c1ccccc1)Cc1ccccc1
• Title of publication: Sequential Cu(I)/Pd(0)-catalyzed multicomponent coupling and annulation protocol for the synthesis of indenoisoquinolines.
• Authors of publication: Jayanth, Thiruvellore Thatai; Zhang, Lei; Johnson, Thomas S.; Malinakova, Helena C.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 815 - 818
• a: 10.1531 ± 0.0005 Å
• b: 23.5585 ± 0.0011 Å
• c: 9.4532 ± 0.0004 Å
• α: 90°
• β: 101.643 ± 0.001°
• γ: 90°
• Cell volume: 2214.6 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0487
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No