Information card for entry 4518035

Structure parameters

• Formula: C19 H19 N O
• Calculated formula: C19 H19 N O
• SMILES: O=C1N[C@H]2[C@H](c3c(C2)cccc3)c2c1ccc(c2)C(C)C.O=C1N[C@@H]2[C@@H](c3c(C2)cccc3)c2c1ccc(c2)C(C)C
• 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: 9.1117 ± 0.0004 Å
• b: 9.1126 ± 0.0003 Å
• c: 9.5279 ± 0.0004 Å
• α: 73.971 ± 0.003°
• β: 81.252 ± 0.004°
• γ: 86.515 ± 0.003°
• Cell volume: 751.36 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0855
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1924
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No