Information card for entry 4518036

Structure parameters

• Formula: C17 H15 N O
• Calculated formula: C17 H15 N O
• SMILES: O=C1N[C@H]2c3c(CC[C@H]2c2c1cccc2)cccc3.O=C1N[C@@H]2c3c(cccc3)CC[C@@H]2c2c1cccc2
• Title of publication: Regio- and Stereoselective Synthesis of the Core Structure of Hexahydrobenzo[<i>c</i>]phenanthridine Alkaloids via Redox-Neutral Cp*Rh(III)-Catalyzed C-H/N-H Annulation of Cyclic Alkenes with Benzamides.
• Authors of publication: Das Adhikari, Gopal Krushna; Chebolu, Rajesh; Ravikumar, Ponneri Chandrababu
• Journal of publication: ACS omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 37
• Pages of publication: 24033 - 24044
• a: 9.364 ± 0.0004 Å
• b: 12.4629 ± 0.0004 Å
• c: 12.6747 ± 0.0003 Å
• α: 105.516 ± 0.002°
• β: 102.852 ± 0.003°
• γ: 102.045 ± 0.003°
• Cell volume: 1331.73 ± 0.09 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.1021
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.2384
• Weighted residual factors for all reflections included in the refinement: 0.2479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No