Information card for entry 7056166

Structure parameters

• Chemical name: 2,2,6,6,13-pentamethyl-3-methylene-2,2a,2a1,3,4,5,5a,6-octahydroindolo[3,2,1-de]pyrano[5,4,3,2-lmn]-phenanthridine
• Formula: C26 H29 N O
• Calculated formula: C26 H29 N O
• SMILES: O1c2c3c4n(c5c(c4cc2C)cccc5)C([C@H]2[C@@H]3[C@@H](C1(C)C)C(=C)CC2)(C)C
• Title of publication: POCl3-mediated Cyclization of (+)-S-Mahanimbine Led to the Divergent Synthesis of Natural Product Derivatives with Antiplasmodial Activity.
• Authors of publication: Yedukondalu, Nalli; Thakur, Vandana; Mohmmed, Asif; Gupta, Vivek; Ali, Asif
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 12
• Pages of publication: 4923 - 4930
• a: 11.5077 ± 0.001 Å
• b: 12.262 ± 0.0007 Å
• c: 15.7286 ± 0.0011 Å
• α: 90°
• β: 109.805 ± 0.009°
• γ: 90°
• Cell volume: 2088.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No